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Themed collection Supramolecular & Polymorphism

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Comment

Reply to the ‘Comment on “Polymorphism of levofloxacin: structure, properties and phase transformation”’ by Tejender S. Thakur, CrystEngComm, 2020, 22, DOI: 10.1039/C9CE01400D

Minor structural differences in molecular conformation were found where the levofloxacin molecule takes a less stable conformer in energy rather than the stable conformer as previously expected.

Graphical abstract: Reply to the ‘Comment on “Polymorphism of levofloxacin: structure, properties and phase transformation”’ by Tejender S. Thakur, CrystEngComm, 2020, 22, DOI: 10.1039/C9CE01400D
From the themed collection: Supramolecular & Polymorphism
Comment

Comment on “Polymorphism of levofloxacin: structure, properties and phase transformation” by N. Wei, L. Jia, Z. Shang, J. Gong, S. Wu, J. Wang and W. Tang, CrystEngComm, 2019, 21, 6196–6207

A comment on a statement made by W. Tang et al. on the levofloxacin polymorphs predicted through CSP studies.

Graphical abstract: Comment on “Polymorphism of levofloxacin: structure, properties and phase transformation” by N. Wei, L. Jia, Z. Shang, J. Gong, S. Wu, J. Wang and W. Tang, CrystEngComm, 2019, 21, 6196–6207
From the themed collection: Supramolecular & Polymorphism
Highlight

Structural features of proton-conducting metal organic and covalent organic frameworks

Proton conductivity in MOFs and COFs have been attracted due to their applicability as electrolytes in proton exchange membrane fuel cells. A short overview with recent updates on the structural features of MOFs and COFs for proton conduction are presented here.

Graphical abstract: Structural features of proton-conducting metal organic and covalent organic frameworks
From the themed collection: Supramolecular & Polymorphism
Communication

Dielectric and gas adsorption/desorption properties of x-Li(Pc) having one-dimensional channels surrounded by Pc˙ columns

A one-dimensional channel system x-Li(Pc), composed of π-radical Pc˙, was investigated. It was revealed that this channel surrounded by Li(Pc) columns is flexible, and gas adsorption/desorption measurements showed selective properties.

Graphical abstract: Dielectric and gas adsorption/desorption properties of x-Li(Pc) having one-dimensional channels surrounded by Pc˙− columns
From the themed collection: Supramolecular & Polymorphism
Communication

Non-covalent sulfoxide⋯(nitrosyl group) interactions involving coordinated nitrosyl in a Ru(II) nitrosyl complex with an α-diimine ligand: structural and computational studies

Inspection of the X-ray structure of the newly prepared Ru–nitrosyl complex bearing an α-diimine ligand revealed for the first time the π-hole interaction involving the coordinated nitrosyl group with DMSO.

Graphical abstract: Non-covalent sulfoxide⋯(nitrosyl group) interactions involving coordinated nitrosyl in a Ru(ii) nitrosyl complex with an α-diimine ligand: structural and computational studies
From the themed collection: Supramolecular & Polymorphism
Communication

A C(π-hole)⋯Cl–Zn tetrel interaction driving a metal–organic supramolecular assembly

A brominated pyrimidinyl triazolopyridine ligand (bptpy) forms a C(π-hole)⋯Cl–Zn tetrel interaction that drives the formation of supramolecular layers through chain assembly in 18 membered metallacycle [(ZnCl2)2(μ-bptpy)2] crystals.

Graphical abstract: A C(π-hole)⋯Cl–Zn tetrel interaction driving a metal–organic supramolecular assembly
From the themed collection: Supramolecular & Polymorphism
Communication

A user-friendly application for predicting the outcome of co-crystallizations

An automated application, CoForm, was used for predicting the outcomes of attempted co-crystallizations between two active pharmaceutical ingredients, loratadine and desloratadine, and 41 potential co-formers from the general interest (OGI) list.

Graphical abstract: A user-friendly application for predicting the outcome of co-crystallizations
From the themed collection: Supramolecular & Polymorphism
Communication

Application of a tetrapyrimidyl cyclobutane synthesized in the organic solid state: a halogen-bonded supramolecular ladder

A supramolecular ladder sustained by halogen bonds with rungs based upon a photoproduct, namely rctt-tetrakis(5′-pyrimidyl)cylcobutane, generated in the solid state is reported.

Graphical abstract: Application of a tetrapyrimidyl cyclobutane synthesized in the organic solid state: a halogen-bonded supramolecular ladder
From the themed collection: Supramolecular & Polymorphism
Communication

Supramolecular assembly through intermolecular n → π* interactions through a coordinated perrhenate formed via superoxidation of Re(I) to Re(VII) in the formation of substituted Re(CO)3 complexes bearing Diimine ligands

Two Re(I) tricarbonyl complexes bearing Ph4TAP and dafone ligands and having a coordinated perrhenate group obtained via in situ superoxidation of Re(I) to Re(VII) have been characterized.

Graphical abstract: Supramolecular assembly through intermolecular n → π* interactions through a coordinated perrhenate formed via superoxidation of Re(i) to Re(vii) in the formation of substituted Re(CO)3 complexes bearing Diimine ligands
From the themed collection: Supramolecular & Polymorphism
Communication

Halogen-bonded cocrystals of donepezil with perfluorinated diiodobenzenes

Donepezil, an active pharmaceutical ingredient with several different acceptor sites for halogen bonding has successfully been cocrystallized with two perfluorinated halogen bond donors.

Graphical abstract: Halogen-bonded cocrystals of donepezil with perfluorinated diiodobenzenes
From the themed collection: Supramolecular & Polymorphism
Communication

High conversion and selectivity of photodimerization under air conditions by supramolecular oxidation restraint within a metallocage-like nanoreactor

The well-designed metal–organic cage Ce-BHP acts as an efficient catalyst and molecular nanoreactor for photodimerization of 9,10-anthraquinone under air condition.

Graphical abstract: High conversion and selectivity of photodimerization under air conditions by supramolecular oxidation restraint within a metallocage-like nanoreactor
From the themed collection: Supramolecular & Polymorphism
Communication

A tuneable hierarchical self-assembly of a C3-symmetric triaminoguanidinium-derivative into a rhombic dodecahedral morphology

A controllable self-assembly of a small organic molecule produces a crystalline ordered rhombic dodecahedral shape with a size up to 23.7 μm. Crystal structure analysis expounds the growth mechanism for this particular shape evaluation.

Graphical abstract: A tuneable hierarchical self-assembly of a C3-symmetric triaminoguanidinium-derivative into a rhombic dodecahedral morphology
From the themed collection: Supramolecular & Polymorphism
Communication

A late appearing polymorph of nutraceutical pterostilbene

A late appearing polymorph of pterostilbene has been analyzed computationally to explain its higher stability with respect to previously known forms.

Graphical abstract: A late appearing polymorph of nutraceutical pterostilbene
From the themed collection: Supramolecular & Polymorphism
Communication

A diamondoid net sustained by halogen bonds: employing a cyclobutane to generate a tetrahedral architecture

A purely organic dia net sustained by halogen bonds that contains nodes comprised of rctt-tetrakis (4-pyridyl) cyclobutane, obtained from a solid-state photoreaction, is reported.

Graphical abstract: A diamondoid net sustained by halogen bonds: employing a cyclobutane to generate a tetrahedral architecture
From the themed collection: Supramolecular & Polymorphism
Communication

Encapsulation of the [Ru(bpy)3]2+ luminophore in a unique hydrogen-bonded host framework

One-dimensional networks of the well-known photosensitizer [Ru(bpy)3]2+ are encapsulated in an unusual hydrogen-bonded crystalline host framework.

Graphical abstract: Encapsulation of the [Ru(bpy)3]2+ luminophore in a unique hydrogen-bonded host framework
From the themed collection: Supramolecular & Polymorphism
Communication

A cucurbit[6]uril-based supramolecular assembly as a highly sensitive and quickly responsive luminescent sensor for the detection of fluoroquinolone antibiotics in simulated wastewater

A highly sensitive and quickly responsive CB[6]-based supramolecular assembly was synthesized and used to detect antibiotics through luminescence quenching.

Graphical abstract: A cucurbit[6]uril-based supramolecular assembly as a highly sensitive and quickly responsive luminescent sensor for the detection of fluoroquinolone antibiotics in simulated wastewater
From the themed collection: Supramolecular & Polymorphism
Communication

Repurposing of the anti-HIV drug emtricitabine as a hydrogen-bonded cleft for bipyridines via cocrystallization

Supramolecular repurposing of the anti-HIV drug emtricitabine enables the recognition of rod-shaped bipyridines as a hydrogen-bonded supramolecular cleft.

Graphical abstract: Repurposing of the anti-HIV drug emtricitabine as a hydrogen-bonded cleft for bipyridines via cocrystallization
From the themed collection: Supramolecular & Polymorphism
Communication

An X-shaped cyano–carbonyl interaction on the polar surface of (cyanoacetyl)hydrazones

An X-shaped C[triple bond, length as m-dash]N⋯C[double bond, length as m-dash]O interaction, which plays a critical role in dictating the molecule conformation and crystal packing patterns, has been found to occur on the polar surface of (cyanoacetyl)hydrazones, and is rationalized by density functional theory calculations.

Graphical abstract: An X-shaped cyano–carbonyl interaction on the polar surface of (cyanoacetyl)hydrazones
From the themed collection: Supramolecular & Polymorphism
Communication

Supramolecular association of M2+⋯π induced by different electrostatic properties using naphthyl substituted β-diketonate complexes (metal = Cu, Pd, Pt)

Expanded π-conjugated coordination complexes, [M(L2)2] (M = Cu2+, Pd2+, Pt2+; L2 = dinaphthoylmethanido), were prepared and their unique electron contributions and electrophile/nucleophile characteristics were found due to the supramolecular associations.

Graphical abstract: Supramolecular association of M2+⋯π induced by different electrostatic properties using naphthyl substituted β-diketonate complexes (metal = Cu, Pd, Pt)
From the themed collection: Supramolecular & Polymorphism
Communication

The axial chirality hidden in vitamin D and its application in cocrystal prediction

An ECD titration method was developed to detect hydrogen-bonding interaction in solution and to predict cocrystal formation in the solid state.

Graphical abstract: The axial chirality hidden in vitamin D and its application in cocrystal prediction
From the themed collection: Supramolecular & Polymorphism
Open Access Communication

Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations

Intrinsically porous molecular building blocks are used for the rational design and construction of molecular-level controlled porous materials.

Graphical abstract: Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations
From the themed collection: Supramolecular & Polymorphism
Open Access Communication

A three-in-one crystal of mixed sized cucurbit[n]uril homologues

Crystallization-driven self-assembly of three macrocyclic members of the cucurbit[n]uril family is explained by the cumulative effect of multiple C–H⋯O hydrogen bonds.

Graphical abstract: A three-in-one crystal of mixed sized cucurbit[n]uril homologues
From the themed collection: Supramolecular & Polymorphism
Communication

Discovery of new polymorphs of the tuberculosis drug isoniazid

Two new metastable polymorphs of the tuberculosis drug isoniazid, considered monomorphic for sixty years, were discovered using melt crystallization and nanoscale confinement.

Graphical abstract: Discovery of new polymorphs of the tuberculosis drug isoniazid
From the themed collection: Supramolecular & Polymorphism
Communication

Hydrogen-bonded metallosupramolecular helices composed of a nona-protonated spherical RhIII4ZnII4 cluster with twelve carboxylate arms

Anion-controlled formation of hydrogen-bonded metallosupramolecular helices from a RhIII4ZnII4 polycarboxylate is reported.

Graphical abstract: Hydrogen-bonded metallosupramolecular helices composed of a nona-protonated spherical RhIII4ZnII4 cluster with twelve carboxylate arms
From the themed collection: Supramolecular & Polymorphism
Communication

Fluorination as a route towards unlocking the hydrogen bond donor ability of phenolic compounds in self-assembled monolayers

Fluorination turns a prototypical diphenol into an effective hydrogen-bond-donating building block for the formation of 2D phenol–pyridine cocrystals.

Graphical abstract: Fluorination as a route towards unlocking the hydrogen bond donor ability of phenolic compounds in self-assembled monolayers
From the themed collection: Supramolecular & Polymorphism
Communication

Straightening out halogen bonds

A new parameter is proposed to quantify the linearity of halogen bonds.

Graphical abstract: Straightening out halogen bonds
From the themed collection: Supramolecular & Polymorphism
Communication

Hydrazone–aromatic interaction: the vital role in molecular self-assembly of benzaldehyde hydrazones

A scarce NN[double bond, length as m-dash]C⋯π interaction, which plays an essential role in defining the crystal packing patterns, has been found widespread in benzaldehyde (cyanoacetyl)hydrazones, and is rationalized by density functional theory calculations.

Graphical abstract: Hydrazone–aromatic interaction: the vital role in molecular self-assembly of benzaldehyde hydrazones
From the themed collection: Supramolecular & Polymorphism
Communication

Role of substituents on resonance assisted hydrogen bonding vs. intermolecular hydrogen bonding

Resonance assisted hydrogen bond (RAHB) ring can be weakened/opened by a strong electron-donor (ED) group.

Graphical abstract: Role of substituents on resonance assisted hydrogen bonding vs. intermolecular hydrogen bonding
From the themed collection: Supramolecular & Polymorphism
Communication

Solution-mediated and single-crystal to single-crystal transformations of cucurbit[6]uril host–guest complexes with dopamine

The structural transformations of cucurbit[6]uril–dopamine complexes are associated with loss of water molecules either from the macrocyclic cavity or from the crystal lattice.

Graphical abstract: Solution-mediated and single-crystal to single-crystal transformations of cucurbit[6]uril host–guest complexes with dopamine
From the themed collection: Supramolecular & Polymorphism
Communication

Supramolecular synthesis with N-hetero-tolanes: liquid crystals and hydrogen-bonded and halogen-bonded co-crystals

Supramolecular, crystalline aggregates are obtained from EO-active N-hetero-tolanes by protonation or halogen bonding.

Graphical abstract: Supramolecular synthesis with N-hetero-tolanes: liquid crystals and hydrogen-bonded and halogen-bonded co-crystals
From the themed collection: Supramolecular & Polymorphism
Communication

Complex transitions between dihydrate and anhydrate forms of ectoine – unexpected behavior of a highly hygroscopic compatible solute in the solid state

Crystallizing the compatible solute ectoine from water yields a metastable dihydrate that readily degrades to a highly hygroscopic anhydrate at ambient conditions; this strange behavior is examined and a rationale is presented.

Graphical abstract: Complex transitions between dihydrate and anhydrate forms of ectoine – unexpected behavior of a highly hygroscopic compatible solute in the solid state
From the themed collection: Supramolecular & Polymorphism
Communication

Supramolecular stacking in a high Z′ calix[8]arene–porphyrin assembly

A co-crystal structure of sulfonato-calix[8]arene (sclx8) and trimethylanilinium-porphyrin (tmap) at 1.0 Å resolution is reported.

Graphical abstract: Supramolecular stacking in a high Z′ calix[8]arene–porphyrin assembly
From the themed collection: Supramolecular & Polymorphism
Paper

Understanding the structural properties of p-xylylenebis(triphenylphosphonium) cation under different pH and anion conditions

Cis- and trans-conformers of the p-xylylenebis(triphenylphosphonium) dication can be accommodated in crystalline solids, depending on the pH of the solution and the presence of auxiliary anions (including p-sulfonatocalix[4]arene) and cations.

Graphical abstract: Understanding the structural properties of p-xylylenebis(triphenylphosphonium) cation under different pH and anion conditions
From the themed collection: Supramolecular & Polymorphism
Paper

Inclusion crystals of V-shaped host molecules having trialkoxybenzene moieties with a carborane or benzoquinone derivative

Crystallization of an o-carborane or benzoquinone derivative with adamantane-based molecules possessing pyrogallol derivatives resulted in the formation of inclusion crystals through CH⋯O or lone pair⋯π interactions.

Graphical abstract: Inclusion crystals of V-shaped host molecules having trialkoxybenzene moieties with a carborane or benzoquinone derivative
From the themed collection: Supramolecular & Polymorphism
Paper

Recurrent π(arene)⋯π(chelate ring) motifs in four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an unsymmetrical N2O2 donor ligand: structural and theoretical investigations

Detailed DFT calculations of four new trinuclear Cu2M (M = ZnII and CdII) complexes derived from a N2O2 donor unsymmetrical Schiff base ligand have been accomplished.

Graphical abstract: Recurrent π(arene)⋯π(chelate ring) motifs in four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an unsymmetrical N2O2 donor ligand: structural and theoretical investigations
From the themed collection: Supramolecular & Polymorphism
Paper

Two sulfur and nitrogen-rich cobalt–thiacalix[4]arene compounds for the selective mercury removal from aqueous solutions

Two thiacalix[4]arene-based coordination compounds, a {Co24} octahedral coordination cage and a {Co8} cluster, are effective adsorbents towards Hg(II) and the adsorption capacity of the {Co24} cage compound reaches 330 mg g−1.

Graphical abstract: Two sulfur and nitrogen-rich cobalt–thiacalix[4]arene compounds for the selective mercury removal from aqueous solutions
From the themed collection: Supramolecular & Polymorphism
Paper

Polymorphism in natural alkamides from Aniba riparia (Nees) Mez (Lauraceae)

The elucidation of crystal structures of polymorphs of riparins I, II, and III combined with thermal analysis studies allowed the determination of the thermodynamic relationships between polymorphic pairs.

Graphical abstract: Polymorphism in natural alkamides from Aniba riparia (Nees) Mez (Lauraceae)
From the themed collection: Supramolecular & Polymorphism
Paper

Nuclearity control in calix[4]arene-based zinc(II) coordination complexes

Three zinc-based coordination complexes were selectively generated in the crystalline phase using a new flexible molecular “tweezers” calix[4]arene derivative ligand decorated with two appended carboxylic moieties and benzyl spacers ((3-4H)).

Graphical abstract: Nuclearity control in calix[4]arene-based zinc(ii) coordination complexes
From the themed collection: Supramolecular & Polymorphism
Paper

Influence of anions and mole ratio on the formation of 2-D coordination networks of thiacalix[4]-bis-monothiacrown-5

Anion and mole-ratio dependent formation of 2-D coordination polymers of thiacalix[4]-bis-monothiacrown-5 incorporating sulfur bridges in the rim and a sulfur donor in the crown loop is reported.

Graphical abstract: Influence of anions and mole ratio on the formation of 2-D coordination networks of thiacalix[4]-bis-monothiacrown-5
From the themed collection: Supramolecular & Polymorphism
Paper

A cucurbit[6]uril-based supramolecular assembly test strip for immediate detection of nitrofuran antibiotics in water

A CB[6]-based supramolecular assembly has been designed and prepared into test strips, which can detect nitrofuran antibiotics by the naked eye.

Graphical abstract: A cucurbit[6]uril-based supramolecular assembly test strip for immediate detection of nitrofuran antibiotics in water
From the themed collection: Supramolecular & Polymorphism
Paper

Micronization of CL-20 using supercritical and liquefied gases

Liquid and supercritical CO2 and TFE have been systematically studied as media for CL-20 recrystallization to estimate their potential for the selective preparation of ultrafine particles.

Graphical abstract: Micronization of CL-20 using supercritical and liquefied gases
From the themed collection: Supramolecular & Polymorphism
Paper

Structural analysis of metastable pharmaceutical loratadine form II, by 3D electron diffraction and DFT+D energy minimisation

Coupling 3D electron diffraction and density functional theory provided the metastable pharmaceutical crystal structure within nanometre range, under ambient conditions.

Graphical abstract: Structural analysis of metastable pharmaceutical loratadine form II, by 3D electron diffraction and DFT+D energy minimisation
From the themed collection: Supramolecular & Polymorphism
Open Access Paper

Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral nevirapine as a case study

A methodology is proposed to assess the propensity to obtain multicomponent forms of an API based on the combination of modified statistical analytical tools to order the possible co-formers in a ranking index.

Graphical abstract: Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral nevirapine as a case study
From the themed collection: Supramolecular & Polymorphism
Open Access Paper

Can solvated intermediates inform us about nucleation pathways? The case of β-pABA

Using crystallography to search for nucleation pathways: α and β polymorphs of p-aminobenzoic acid.

Graphical abstract: Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
From the themed collection: Supramolecular & Polymorphism
Paper

Same or different – that is the question: identification of crystal forms from crystal structure data

An analysis of the CSD with structural comparison tools shows that differentiating between polymorphism and redeterminations is not always straight forward and requires of complementary tools at the hands of an expert practitioner.

Graphical abstract: Same or different – that is the question: identification of crystal forms from crystal structure data
From the themed collection: Supramolecular & Polymorphism
Paper

Disappearing disorder

Disorder in crystal structures can disappear, depending on the circumstances, as shown by multi-temperature measurements, aspherical-atom refinement and computational analyses.

Graphical abstract: Disappearing disorder
From the themed collection: Supramolecular & Polymorphism
Paper

Selective enclathration of xylenols: synergistic effects of mixed hosts

The six xylenol (XYL) isomers can be separated by selective enclathration with the host 4,4-isopropylidene bisphenol, H1. This selectivity is enhanced by the use of a second, complementary host in combination with H1.

Graphical abstract: Selective enclathration of xylenols: synergistic effects of mixed hosts
From the themed collection: Supramolecular & Polymorphism
Paper

The remarkable propensity for the formation of C–H⋯π(chelate ring) interactions in the crystals of the first-row transition metal dithiocarbamates and the supramolecular architectures they sustain

C–H⋯π(chelate ring) interactions play an important role in assembling first-row transition metal dithiocarbamates in their crystals.

Graphical abstract: The remarkable propensity for the formation of C–H⋯π(chelate ring) interactions in the crystals of the first-row transition metal dithiocarbamates and the supramolecular architectures they sustain
From the themed collection: Supramolecular & Polymorphism
Paper

Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations

This manuscript combines a search in the Cambridge Structural Database and DFT calculations to analyse the existence and importance of charge assisted pnictogen and halogen bonds in halophosphonium salts.

Graphical abstract: Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations
From the themed collection: Supramolecular & Polymorphism
Paper

A peculiar dehydration and solid–solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations

Isostructural dehydration from form A hydrate to form B, and solid–solid phase transition from form B to C of AZD9898 were revealed by in situ single crystal-to-single crystal transformations.

Graphical abstract: A peculiar dehydration and solid–solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations
From the themed collection: Supramolecular & Polymorphism
Paper

Structural origin of physicochemical properties differences upon dehydration and polymorphic transformation of ciprofloxacin hydrochloride revealed by structure determination from powder X-ray diffraction data

Crystallochemical study of three phases of ciprofloxacin hydrochloride reveals the mechanisms of dehydration, polymorphic transformation, and differences in physicochemical properties.

Graphical abstract: Structural origin of physicochemical properties differences upon dehydration and polymorphic transformation of ciprofloxacin hydrochloride revealed by structure determination from powder X-ray diffraction data
From the themed collection: Supramolecular & Polymorphism
Paper

Chirality-dependent supramolecular synthons based on the 1,3-oxazolidin-2-one framework: chiral drugs mephenoxalone, metaxalone and 114 other examples

Analysis of the 119 crystal structures of 1,3-oxazolidin-2-one derivatives, including the chiral muscle relaxants mephenoxalone and metaxalone, showed that cyclic motifs dominate in racemic, and linear in single-enantiomeric, samples.

Graphical abstract: Chirality-dependent supramolecular synthons based on the 1,3-oxazolidin-2-one framework: chiral drugs mephenoxalone, metaxalone and 114 other examples
From the themed collection: Supramolecular & Polymorphism
Paper

Supramolecular organisation of sulphate salt hydrates exemplified with brucine sulphate

The frequency of hydrate formation among organic sulphate salts is unravelled. Interconversion of the hydrates of brucine sulphate occurs with small changes in the relative humidity.

Graphical abstract: Supramolecular organisation of sulphate salt hydrates exemplified with brucine sulphate
From the themed collection: Supramolecular & Polymorphism
Paper

Smart control of calixarene polymorphic states

Solid calixarene is switched to the stable and metastable polymorphs by exposure to guest vapors in binary and ternary systems.

Graphical abstract: Smart control of calixarene polymorphic states
From the themed collection: Supramolecular & Polymorphism
Paper

Methylene spacer regulated variation in supramolecular assembly of zinc(II) dicyanamide complexes with reduced Schiff base ligands: synthesis, structure and DFT study

Three tetranuclear zinc dicyanamide complexes with three potential hexadentate reduced Schiff base ligands have been synthesized and characterized. The DFT study is devoted to the analysis of the competition between C–H⋯π and π⋯π interactions.

Graphical abstract: Methylene spacer regulated variation in supramolecular assembly of zinc(ii) dicyanamide complexes with reduced Schiff base ligands: synthesis, structure and DFT study
From the themed collection: Supramolecular & Polymorphism
Open Access Paper

Synthesis and structures of polyiodide radical cation salts of donors combining tetrathiafulvalene with multiple thiophene or oligo-thiophene substituents

The preparation and structures of the radical cation salts of a series of new TTF-based donors bearing thiophene or oligothiophene side chains with polyiodide counterions are described.

Graphical abstract: Synthesis and structures of polyiodide radical cation salts of donors combining tetrathiafulvalene with multiple thiophene or oligo-thiophene substituents
From the themed collection: Supramolecular & Polymorphism
Paper

Fabrication of Cu(II) based halobenzoate appended ladder polymers with efficient charge transport properties

Two novel 1D Cu(II) CPs based on halo-substituted benzoate ligands together with an N-donor bpe spacer ligand exhibit high electrical conductivity and reveal Schottky diode behaviour.

Graphical abstract: Fabrication of Cu(ii) based halobenzoate appended ladder polymers with efficient charge transport properties
From the themed collection: Supramolecular & Polymorphism
Paper

A new supramolecular heterosynthon [C–I⋯O[double bond, length as m-dash]C(carboxylate)] at work: engineering copper acetate cocrystals

Carboxylate–iodine supramolecular heterosynthons in combination with energy frameworks can be reliably applied in engineering hybrid metal-carboxylate cocrystals.

Graphical abstract: A new supramolecular heterosynthon [C–I⋯O [[double bond, length as m-dash]] C(carboxylate)] at work: engineering copper acetate cocrystals
From the themed collection: Supramolecular & Polymorphism
Paper

Recurrent motifs in pharmaceutical cocrystals involving glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations

Crystallization studies on some pyridinecarboxamides and methylated xanthines with glycolic acid as coformer, were carried out on formation of synthons and their influence on stability and solubility, the energy landscape and stabilization energies.

Graphical abstract: Recurrent motifs in pharmaceutical cocrystals involving glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations
From the themed collection: Supramolecular & Polymorphism
Paper

Synthesis of Ni3S2 catalysts using various sulphur sources and their HER and OER performances

The performance of nickel sulfur catalyst for HER and OER was affected by its structure resulted from the different sulfur sources.

Graphical abstract: Synthesis of Ni3S2 catalysts using various sulphur sources and their HER and OER performances
From the themed collection: Supramolecular & Polymorphism
Paper

Rational design, supramolecular synthesis and solid state characterization of two bicomponent solid forms of mebendazole

MBZ methyl sulfate and perchlorate were designed based on the statistical probability of the formation of an R22(8) supramolecular heterosynthon.

Graphical abstract: Rational design, supramolecular synthesis and solid state characterization of two bicomponent solid forms of mebendazole
From the themed collection: Supramolecular & Polymorphism
Paper

Eu@PMMA and Sm@PMMA nanofibers prepared by electrospinning: structure, morphology, luminescence and magnetic properties

Eu3+ and Sm3+ coordination polymers and a series of Eu@PMMA and Sm@PMMA nanofibers were prepared. Color tunability was achieved with the luminescence changing from reddish orange in the bulk state to near-white light in the nanofiber stage.

Graphical abstract: Eu@PMMA and Sm@PMMA nanofibers prepared by electrospinning: structure, morphology, luminescence and magnetic properties
From the themed collection: Supramolecular & Polymorphism
Paper

Selective encapsulation and extraction of hydrogenphosphate by a hydrogen bond donor tripodal receptor

Intramolecular N–H⋯O[double bond, length as m-dash]C hydrogen bonding between the inner amide groups dictates the receptor–anion complementarity in a tripodal receptor towards selective encapsulation of hydrogenphosphate in the outer urea cavity by multiple hydrogen bonds.

Graphical abstract: Selective encapsulation and extraction of hydrogenphosphate by a hydrogen bond donor tripodal receptor
From the themed collection: Supramolecular & Polymorphism
Paper

2-Mercaptoimidazolium halides: structural diversity, stability and spontaneous racemisation

The complementarity of experiment and theory unravelled structural features, potential polymorphism, moisture and temperature dependent stability and the racemisation behaviour of 2-mercaptoimidazolium salts.

Graphical abstract: 2-Mercaptoimidazolium halides: structural diversity, stability and spontaneous racemisation
From the themed collection: Supramolecular & Polymorphism
Paper

Pyridinium modification of a hexaazaphenalene skeleton: structure and spectroelectrochemical analysis

N-Alkylation of tris(4-pyridyl) hexaazaphenalene (TPHAP) anions afforded corresponding pyridinium derivatives.

Graphical abstract: Pyridinium modification of a hexaazaphenalene skeleton: structure and spectroelectrochemical analysis
From the themed collection: Supramolecular & Polymorphism
Paper

A novel lurasidone hydrochloride–shikimic acid co-amorphous system formed by hydrogen-bonding interaction with the retained pH-dependent solubility behavior

The current study was aimed at investigating the lurasidone hydrochloride–shikimic acid co-amorphous system using a new type of organic acid.

Graphical abstract: A novel lurasidone hydrochloride–shikimic acid co-amorphous system formed by hydrogen-bonding interaction with the retained pH-dependent solubility behavior
From the themed collection: Supramolecular & Polymorphism
Paper

A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III) complexes

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(III) complexes have been discussed. The DFT calculations have been conducted to determine the interaction energies in these complexes.

Graphical abstract: A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes
From the themed collection: Supramolecular & Polymorphism
Paper

Various guest PAHs locked into a soft-cavity-type host assembled via halogen bonds to form luminescent cocrystals

Host chains assembled from 1,4-DITFB and PPNO mainly using C–I⋯O–N+ halogen bonds present a remarkable capacity to accommodate PAHs of various sizes, and the generated host–guest ternary cocrystals exhibit diverse luminescence properties.

Graphical abstract: Various guest PAHs locked into a soft-cavity-type host assembled via halogen bonds to form luminescent cocrystals
From the themed collection: Supramolecular & Polymorphism
Paper

New uranium(VI) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study

U(VI) and isothiouronium salts create a strong charge-assisted network of hydrogen bonds and ionic interactions.

Graphical abstract: New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
From the themed collection: Supramolecular & Polymorphism
Paper

Multicomponent supramolecular assembly of p-hydroxybenzoic acid and malonic acid: a deep insight into the formation of selective cocrystals

Insight into the selective cocrystallization between HBA isomers and MA.

Graphical abstract: Multicomponent supramolecular assembly of p-hydroxybenzoic acid and malonic acid: a deep insight into the formation of selective cocrystals
From the themed collection: Supramolecular & Polymorphism
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The latest research on Supramolecular & Polymorphism published in CrystEngComm.

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