Searching the Cambridge Structural Database for polymorphs
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Updated: Aug 15, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Jacco van de Streek1, Sam Motherwell
1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England. streek@ccdc.cam.ac.uk
Abstract:
In order to identify all pairs of polymorphs in the Cambridge Structural Database (CSD), a method was devised to automatically compare two crystal structures. The comparison is based on simulated powder diffraction patterns, but with special provisions to deal with differences in unit-cell volumes caused by temperature or pressure. Among the 325,000 crystal structures in the Cambridge Structural Database, 35,000 pairs of crystal structures of the same chemical compound were identified and compared. A total of 7300 pairs of polymorphs were identified, of which 154 previously were unknown.
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