Searching the Cambridge Structural Database for polymorphs

Research output: Contribution to journal › Journal article › Research › peer-review

  • Jacco van de Streek
  • Sam Motherwell
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.
Original languageEnglish
JournalActa Crystallographica. Section B: Structural Science
Volume61
Issue numberPt 5
Pages (from-to)504-10
Number of pages7
ISSN0108-7681
DOIs
Publication statusPublished - 2005
Externally publishedYes

    Research areas

  • Algorithms, Anisotropy, Biophysics, Chemistry, Crystallography, X-Ray, Databases, Factual, Models, Molecular, Molecular Conformation, Proteins, Software, Temperature, X-Ray Diffraction

ID: 44245033