IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds

Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and biochemical compounds in the solid state. The IsoStar—a knowledge-based library of intermolecular interactions—is a very powerful tool for automatic analysis of a large amount of data from these databases. The IsoStar program suite could help chemists in understanding of probability of occurrence (frequencies) and spatial characteristics (directionalities) of noncovalent contacts (including hydrogen, halogen, and chalcogen bonds, as well as interactions involving π-systems) between pairs of chemical functional groups; this web application may also be useful for crystal engineers, crystallographers, medicinal chemists, and researchers in fields of computational chemistry and molecular modeling.

Mercury 4.0: from visualization to analysis, design and prediction

The program Mercury, developed at the Cambridge Crystallographic Data Centre, was originally designed primarily as a crystal structure visualization tool. Over the years the fields and scientific communities of chemical crystallography and crystal engineering have developed to require more advanced structural analysis software. Mercury has evolved alongside these scientific communities and is now a powerful analysis, design and prediction platform which goes a lot further than simple structure visualization.

Comments on DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)phenol by Nuray Yıldırım, Neslihan Demir, Gökhan Alpaslan, Bahadir Boyacıoğlu, Mustafa Yıldız, and Huseyin Ünver, published in the Journal of the Serbian Chemical Society, volume 83, issue 6, 2018, pp. 707-721

The crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)- phenol, recently published by Y?ld?r?m et al. in J. Serb. Chem. Soc. 83 (2018) 707?721, is revised. Refinement of the new structural model against original X-ray diffraction data, deposited with the Cambridge Crystallographic Data Centre, proved that the compound studied by single crystal X-ray diffraction was actually (E)-4-chloro-2-((pyridin-3-ylimino)methyl)phenol.

Uso do programa cristalográfico Mercury® para o ensino de Química Mineral e Mineralogia

O programa cristalográfico Mercury®, distribuído gratuitamente na internetpelo Cambridge Crystallographic Data Centre (CCDC) permite a visualização tridimensional de estruturas de minerais a partir de arquivos CIF (Crystallographic Information File) e permite também: medição de distâncias e ângulos de ligação e ângulos de torção; seleção ou exclusão de átomos; geração do difratograma de raios X de pó e a visualização de planos hkl do cristal; da cela unitária e de porções selecionadas do cristal. Ele tem sido usado como recurso didático, há três anos, na disciplina CQ-029, ofertada pelo Departamento de Química aos alunos do Curso de Geologia da UFPR (Universidade Federal do Paraná). Os efeitos desta metodologia têm sido significativos na compreensão, por parte dos alunos, das diferentes estruturas de silicatos, dos diferentes tipos de coordenação de íons, da origem (e atribuição) dos picos em difratogramas de raios X e na compreensão dos vários tipos de substituição sólida.

Sixth blind test of organic crystal-structure prediction methods

Over the past 15 years progress in predicting crystal structures of small organic molecules has been charted by a series of blind tests hosted by the Cambridge Crystallographic Data Centre. This letter announces a sixth blind test to take place between September 2014 and August 2015, giving details of the target systems and the revised procedure. We hope that as many methods as possible will be assessed and benchmarked in this new blind test.