Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph

Research output: Contribution to journalJournal articleResearchpeer-review

  • Jacco van de Streek
A computer program has been written that removes suspicious crystal structures from the Cambridge Structural Database and clusters the remaining crystal structures as polymorphs or redeterminations. For every set of redeterminations, one crystal structure is selected to be the best representative of that polymorph. The results, 243,355 well determined crystal structures grouped by unique polymorph, are presented and analysed.
Original languageEnglish
JournalActa Crystallographica. Section B: Structural Science
Volume62
Issue numberPt 4
Pages (from-to)567-79
Number of pages13
ISSN0108-7681
DOIs
Publication statusPublished - 2006
Externally publishedYes

ID: 44253995