Themed collection Database Analysis

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

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.

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.

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.

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

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.

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.

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.

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

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

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

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

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.

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

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

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.

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

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

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

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.

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

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

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.

Limiting values of the topological parameters and the electrostatic interaction energies to establish the presence of true N–H⋯OC H-bonds in protein main-chain have been identified using quantitative and qualitative analyses of electron densities.

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

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.

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.

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