Themed collection The Cambridge Structural Database - A wealth of knowledge gained from a million structures

Suzanna Ward and Ghazala Sadiq introduce the CrystEngComm themed issue on the Cambridge Structural Database – a wealth of knowledge gained from a million structures.

A tutorial review for mining the ever growing number of metal–organic frameworks data in the Cambridge Structural Database, for MOF scientists of all backgrounds.

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

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

Two workflows are presented that are relevant to the design and construction of end-to-end pharmaceutical manufacturing processes.

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.

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

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.

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

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

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.

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.

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.

A novel, universal Lennard-Jones–Coulomb (LJC) atom–atom force field parametrization reproduces the experimental sublimation enthalpies of 377 molecular crystals drawn from the CSD.

Understanding the structural similarities between co-crystals formed with racemic mixture and enantiopure chiral components with an achiral co-former.

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

We develop tools for extracting new information on crystal structures from crystallographic databases and show how to use these tools in the design of coordination compounds.

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

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.

CSD data mining and energy calculations show that coformer self-interactions might significantly contribute to the packing energy stabilization of cocrystals.

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.

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

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

The value of a hydrogen bond network prediction model was improved using a tool to increase prediction trust. Its accuracy could be improved up to 73% or 89% with the compromise that only 34% and 8% of the test examples could be predicted.

Combined crystallographic and quantum chemical studies showed that in most cases, in crystal structures, interactions between sulphur atoms and disulphide bonds are bifurcated.

Our data-mining of crystalline molecular materials reveals the correlations between the molecular and crystalline porosity.

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.

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.

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

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

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.