Inside front cover
2014 International year of crystallography celebration: North America
Welcome to this CrystEngComm themed issue celebrating the 2014 International Year of Crystallography in North America.
Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory
Conceptual density functional theory is exploited to extend the HSAB (hard and soft acids and bases) principle for investigating the locality and regioselectivity of intermolecular interactions in organic crystals.
Rapid and facile solvent-free mechanosynthesis in a cell lysis mill: preparation and mechanochemical complexation of aminobenzoquinones
The use of a laboratory cell lysis mill provides rapid, solvent-free access to m- and p-aminobenzoquinones, as well as the formation of their metal complexes.
Encapsulation of manganese and cobalt complexes within resorcinarene dimers
Resorcinarene capture of Mn2+ or Co2+ metals yields inclusion complexes 1, 2a and 2b.
An unsaturated hydrogen bonded network generated from three-fold symmetric carbamates
A new crystalline sheet spontaneously assembled under mild conditions from tri-carbamates. The discovery of the unsaturated hydrogen bonded sheet further demonstrated the variety and adaptability of the sheet structures.
Fluorinated azobenzenes with highly strained geometries for halogen bond-driven self-assembly in the solid state
Replacing ortho-fluorine substituents on fluorinated azobenzenes with morpholine groups gives conformationally unusual molecules acting as halogen bond donors and acceptors.
The structural landscape of heteroaryl-2-imidazoles: competing halogen- and hydrogen-bond interactions
Hydrogen- and halogen-bond donors competing for two different acceptor sites.
Ionothermal effects on low-dimensionality uranyl compounds using task specific ionic liquids
Task specific ionic liquids are employed in the development of two new low-dimensionality uranyl compounds.
Metal-binding studies of linear rigid-axle pseudorotaxanes with in situ generated anionic metal halide complexes
A systematic study of metal–pseudorotaxane binding, using pseudorotaxanes derived from a rigid, linear axle and aromatic crown ethers, shows that metal complexes can be used to organize pseudorotaxane units into ordered 3D arrays, and that the construction of metal–organic frameworks from pseudorotaxanes is a viable approach.
35 Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition
A series of HCl salts of active pharmaceutical ingredients (APIs) have been characterized via35Cl solid-state NMR (SSNMR) spectroscopy and first-principles plane-wave DFT calculations of 35Cl NMR interaction tensors.
Solution-mediated phase transformation of uric acid dihydrate
Various crystalline phases of uric acid are frequently identified components of human kidney stones, including anhydrous uric acid (UA) and uric acid dihydrate (UAD).
Glycine homopeptides: the effect of the chain length on the crystal structure and solid state reactivity
A series of linear oligoglycines has been studied to reveal the trends in their crystal structure, molecular conformation and thermally induced reactions.
Solid phase microextraction (SPME) combined with TGA as a technique for guest analysis in crystal engineering
Guest identification using SPME – a technique for analysis of TGA off-gas that eliminates the need for direct TGA-GC/MS coupling.
Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(77Se,31P) coupling in halogen-bonded PSe⋯I motifs
Intra-halogen bond J couplings measured via NMR spectroscopy and interpreted using natural localized molecular orbitals offer novel insights into this class of non-covalent interaction.
Weakening of the π*–π* dimerisation in 1,2,3,5-dithiadiazolyl radicals: structural, EPR, magnetic and computational studies of dichlorophenyl dithiadiazolyls, Cl2C6H3CNSSN
Dithiadiazolyl radicals containing chlorinated aromatic substituents adopt a β-sheet-like motif and exhibit the onset of paramagnetism upon warming to room temperature.
Crystal growth, structural characterization, cation–cation interaction classification, and optical properties of uranium(VI) containing oxychlorides, A4U5O16Cl2 (A = K, Rb), Cs5U7O22Cl3, and AUO3Cl (A = Rb, Cs)
Single crystals of five new uranyl oxychlorides exhibiting novel layer topology, CCIs, chain structures, and/or luminescence were grown from molten chlorides. A comprehensive CCI classification is presented.
Tröger's base quasiracemates and crystal packing tendencies
A family of 7 Tröger's base (TB) compounds that vary in configuration (quasiracemates, racemates, and enantiomers) and chemical substitutions (Me, Cl, and Br) has been investigated.
Nucleation and crystal growth of amorphous nilutamide – unusual low temperature behavior
Amorphous nilutamide exhibits unusual nucleation and growth behavior upon crystallization, as well as the formation of different polymorphs.
An unusual single-crystal-to-single-crystal [2 + 2] photocyclisation reaction of a TTF-arylnitrile derivative
Irradiation of single crystals of a benzonitrile substituted tetrathiafulvalene with polychromatic light results in a [2 + 2] cycloaddition reaction.
Effects of ionic liquid media on the cation selectivity of uranyl structural units in five new compounds produced using the ionothermal technique
The cation selectivity of several uranyl structural units is examined in the context of five new uranyl compounds produced using the ionothermal synthesis technique.
Molecular symmetry and fluorine-containing supramolecular synthons as structure-differentiating agents in some “bridge-flipped” isomeric bis-benzylideneanilines
The non-isomorphous crystal structures of “bridge-flipped” isomers 1–5 are described and are compared to those of recently reported fluorinated benzylideneanilines.
Crystal engineering the clathrate hydrate lattice with NH4F
A first attempt to crystal-engineer classical clathrate hydrate frameworks using NH4F incorporation has been successful. The modified lattices can form a stable methanol clathrate.
About this collection
CrystEngComm is celebrating the 2014 International Year of Crystallography (IYCr) with a series of themed issues focusing on crystal engineering research from around the world.
Guest edited by Christer Aakeröy and Tomislav Friščić, the North America issue highlights some of the latest research from this community.