CSDSymmetry: the definitive database of point-group and space-group symmetry relationships in small-molecule crystal structures

Abstract

An algorithm that perceives molecular symmetry has been applied to ca. 200 000 entries from the Cambridge Structural Database (CSD). For each molecule, the perceived point group, together with crystallographic properties such as space group, occupied Wyckoff positions and number of residues in the asymmetric unit, have been placed in a relational database, CSDSymmetry, using Microsoft Access software. Database queries can be constructed easily to find occurrences of any combination of molecular or crystallographic attributes, and thereby to answer questions on relative distributions. Some typical example queries are given. The inclusion of CSD reference codes enables direct visualization of search results using the Cambridge Crystallographic Data Centre's three-dimensional structure visualizer, Mercury.