Themed collection Database Analysis

28 items
Highlight

Identifying intermolecular atom⋯atom interactions that are not just bonding but also competitive

This highlight criticises the QTAIM method and discusses algorithms for identifying intermolecular interactions that are both bonding and competitive.

Graphical abstract: Identifying intermolecular atom⋯atom interactions that are not just bonding but also competitive
From the themed collection: Database Analysis
Highlight

Progress on cocrystallization of poorly soluble NME's in the last decade

Cocrystallization of pharmaceuticals has been an exciting field of interest to both academia and industries, demonstrated from its increasing growth rate of publications, patents, and marketed formulations.

Graphical abstract: Progress on cocrystallization of poorly soluble NME's in the last decade
From the themed collection: Database Analysis
Paper

First global analysis of the GSK database of small molecule crystal structures

Analysis of the molecular and structural features of the GSK crystal structure database and Cambridge Structural Database leads to improved reliability in hydrogen bond propensity models for pharmaceutical polymorphs.

Graphical abstract: First global analysis of the GSK database of small molecule crystal structures
From the themed collection: Database Analysis
Paper

Regulating the distortion degree of the square antiprism coordination geometry in Dy–Na single ion magnets

A DyNa complex (1) and a DyNa2 1D chain (2) have been obtained; their square antiprism coordination geometries were changed from the bicapped triangular prism of the reported DyNa2 complex. Compounds 1 and 2 exhibit single ion magnet behavior.

Graphical abstract: Regulating the distortion degree of the square antiprism coordination geometry in Dy–Na single ion magnets
From the themed collection: Database Analysis
Paper

Characterization of defect levels in β-Ga2O3 single crystals doped with tantalum

Optical properties and defect characterization of Ta-doped β-Ga2O3 single crystals grown by the optical floating zone method.

Graphical abstract: Characterization of defect levels in β-Ga2O3 single crystals doped with tantalum
From the themed collection: Database Analysis
Paper

Molecular engineering of carbazole–acrylonitrile fluorophores: substituent-dependent optical properties and mechanochromism

Controlling the fluorescence properties of organic molecules in the aggregation state and understanding the structure–activity relationship are important for developing excellent luminophors with tunable solid emission.

Graphical abstract: Molecular engineering of carbazole–acrylonitrile fluorophores: substituent-dependent optical properties and mechanochromism
From the themed collection: Database Analysis
Paper

Light illumination and temperature-induced current–voltage hysteresis in single-crystal perovskite photodiodes

Recently, current–voltage (IV) hysteresis, which is more frequently observed in thin film perovskite solar cells, has been intensively studied due to the destruction of data accuracy in device measurement.

Graphical abstract: Light illumination and temperature-induced current–voltage hysteresis in single-crystal perovskite photodiodes
From the themed collection: Database Analysis
Paper

Organic solvates in the Cambridge Structural Database

Data informatics methods applied to the Cambridge Structural Database reveal shifting trends in solvate formation and inherent biases in the symmetry and packing fraction of solvates and their solvent-free analogues.

Graphical abstract: Organic solvates in the Cambridge Structural Database
Paper

Design of size-controlled Au nanoparticles loaded on the surface of ZnO for ethanol detection

Schematic diagram of the reaction mechanism of the sensor in air and ethanol.

Graphical abstract: Design of size-controlled Au nanoparticles loaded on the surface of ZnO for ethanol detection
From the themed collection: Database Analysis
Paper

Systematic screening for k type phase transitions – general approach and positive example for a binuclear Cu(II) paddlewheel structure

How to screen for k type phase transitions? Pseudo symmetry in reciprocal space represents a successful answer.

Graphical abstract: Systematic screening for k type phase transitions – general approach and positive example for a binuclear Cu(ii) paddlewheel structure
From the themed collection: Database Analysis
Paper

High dual-state blue emission of a functionalized pyrazoline derivative for picric acid detection

High dual-state blue emission of a functionalized pyrazoline derivative for picric acid detection.

Graphical abstract: High dual-state blue emission of a functionalized pyrazoline derivative for picric acid detection
From the themed collection: Database Analysis
Paper

Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion

Optimizing structures with computations on clusters of molecules permits generation of structure-specific restraints for refinement and structure validation.

Graphical abstract: Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion
From the themed collection: Database Analysis
Paper

Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts

A combined CSD and experimental study shows that the ring stacking and laddering principle, an ionic model, gives insight into the crystal structures of secondary ammonium carboxylate salts.

Graphical abstract: Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts
Paper

Kryptoracemic compound hunting and frequency in the Cambridge Structural Database

Determination of kryptoracemic compound frequency in the Cambridge Structural Database using CCDC Python API script.

Graphical abstract: Kryptoracemic compound hunting and frequency in the Cambridge Structural Database
From the themed collection: Database Analysis
Open Access Paper

Methods for easy recognition of isostructurality – lab jack-like crystal structures of halogenated 2-phenylbenzimidazoles

Easy recognition and numerical description of isostructurality; how different the similar structures can be; supramolecular aspects of isostructurality.

Graphical abstract: Methods for easy recognition of isostructurality – lab jack-like crystal structures of halogenated 2-phenylbenzimidazoles
From the themed collection: Database Analysis
Paper

Pseudosymmetric layers in high-Z′ and P1 structures of organic molecules

Layers having obvious approximate symmetry higher than that of the overall 3-D crystal are present in 20–25% of the Z′ > 4 and P1 organic structures archived in the Cambridge Structural Database. In some structures different types of layers alternate.

Graphical abstract: Pseudosymmetric layers in high-Z′ and P1 structures of organic molecules
From the themed collection: Database Analysis
Open Access Paper

Chirality and stereoisomerism of organic multicomponent crystals in the CSD

Multicomponent crystals in the CSD are classified into 49 subclasses based on chirality and residue type.

Graphical abstract: Chirality and stereoisomerism of organic multicomponent crystals in the CSD
From the themed collection: Database Analysis
Paper

Peculiarities of Br⋯Br bonding in crystal structures of polybromides and bromine solvates

Analysis of supramolecular associates formed by Br⋯Br interactions in crystals of 204 polybromide and bromine-containing compounds has been carried out.

Graphical abstract: Peculiarities of Br⋯Br bonding in crystal structures of polybromides and bromine solvates
From the themed collection: Database Analysis
Paper

Data mining the Cambridge Structural Database for hydrate–anhydrate pairs with SMILES strings

A search method based on SMILES string matching was developed to identify hydrate–anhydrate structure pairs in the Cambridge Structure Database.

Graphical abstract: Data mining the Cambridge Structural Database for hydrate–anhydrate pairs with SMILES strings
Paper

The impact of the Cambridge Structural Database and the small molecule crystal structures it contains: a bibliographic and literature study

A bibliographic and literature-based analysis of the impact of the Cambridge Structural Database (CSD) and the papers associated with crystal structures in the CSD has been undertaken.

Graphical abstract: The impact of the Cambridge Structural Database and the small molecule crystal structures it contains: a bibliographic and literature study
From the themed collection: Database Analysis
Paper

Is it usual to be unusual? An investigation into molecular conformations in organic crystals

Molecular conformations can influence the structure and properties of crystalline solids.

Graphical abstract: Is it usual to be unusual? An investigation into molecular conformations in organic crystals
From the themed collection: Database Analysis
Paper

The transition from 4f to 5d elements from the structural point of view

How structural properties reflect the transition from lanthanides to transition metals.

Graphical abstract: The transition from 4f to 5d elements from the structural point of view
From the themed collection: Database Analysis
Paper

Influence of rare earth elements (REEs) on the structure and optical properties of lithium zirconium phosphate (LZP)

The objective of presented study was to verify the concept of the formation of the REE–LZP solid solutions according to two different substitution models and to examine optical absorption properties of the samples for pigment application.

Graphical abstract: Influence of rare earth elements (REEs) on the structure and optical properties of lithium zirconium phosphate (LZP)
From the themed collection: Database Analysis
Paper

Electron density based analysis of N–H⋯O[double bond, length as m-dash]C hydrogen bonds and electrostatic interaction energies in high-resolution secondary protein structures: insights from quantum crystallographic approaches

Limiting values of the topological parameters and the electrostatic interaction energies to establish the presence of true N–H⋯O[double bond, length as m-dash]C H-bonds in protein main-chain have been identified using quantitative and qualitative analyses of electron densities.

Graphical abstract: Electron density based analysis of N–H⋯O [[double bond, length as m-dash]] C hydrogen bonds and electrostatic interaction energies in high-resolution secondary protein structures: insights from quantum crystallographic approaches
Paper

Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study

Large offset stacking of tropylium and COT ligands, which is dominant in crystal structures, surpasses an energy of −3.0 kcal mol−1.

Graphical abstract: Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study
From the themed collection: Database Analysis
Paper

A new Fourier transformation method for SAXS of polymer lamellar crystals

The interface distribution function is composed mainly of the self-interference item of the first interface F11, the interference term of the first and the second interfaces F12, and the interference term of the first and the third interfaces F13.

Graphical abstract: A new Fourier transformation method for SAXS of polymer lamellar crystals
From the themed collection: Database Analysis
Paper

Existence of untypical halogen-involving interactions in crystal packings: a statistical and first-principles study

There is a common perception by the scientific community that a halogen-involving interaction forms when the distance between the donor atom and the acceptor atom is less than the sum of their van der Waals (vdW) radii.

Graphical abstract: Existence of untypical halogen-involving interactions in crystal packings: a statistical and first-principles study
From the themed collection: Database Analysis
Paper

The isothermal decomposition of a CL-20/HMX co-crystal explosive

The isothermal decomposition process of CL-20/HMX co-crystals was studied through an isothermal decomposition dynamics research method.

Graphical abstract: The isothermal decomposition of a CL-20/HMX co-crystal explosive
From the themed collection: Database Analysis
28 items

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The latest research on Database Analysis published in CrystEngComm.

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