International Union of Crystallography (IUCr)
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The Cambridge Structural Database: a quarter of a million crystal structures and risingThe Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are summarized, with particular emphasis on the chemical information added by CSD editors. Nearly 80% of new structural data arrives electronically, mostly... ...
Tập 58 Số 3 - Trang 380-388 - 2002
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
Tập 41 Số 4 - Trang 244-247 - 1985
New software for searching the Cambridge Structural Database and visualizing crystal structuresTwo new programs have been developed for searching the Cambridge Structural Database (CSD) and visualizing database entries: ConQuest and Mercury . The former is a new search interface to the CSD, the latter is a high-performance crystal-structure visualizer with extensive facilities for exploring networks of intermolecular contacts. Par... ...
Tập 58 Số 3 - Trang 389-397 - 2002
Novel tools for visualizing and exploring intermolecular interactions in molecular crystalsA new way of exploring packing modes and intermolecular interactions in molecular crystals is described, using Hirshfeld surfaces to partition crystal space. These molecular Hirshfeld surfaces, so named because they derive from Hirshfeld's stockholder partitioning, divide the crystal into regions where the electron distribution of a sum of spherical atoms for the molecule (the promolecule)... ...
Tập 60 Số 6 - Trang 627-668 - 2004
Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO3
Tập 46 Số 6 - Trang 698-702 - 1990
The geometry of the reactive site and of the peptide groups in trypsin, trypsinogen and its complexes with inhibitors
Tập 39 Số 4 - Trang 480-490 - 1983