Automatic detection of molecular symmetry in the Cambridge Structural Database

Authors
Cole, JC Yao, JW Shields, GP Motherwell, WDS Allen, FH Howard, JAK
Citation
Jc. Cole et al., Automatic detection of molecular symmetry in the Cambridge Structural Database, ACT CRYST B, 57, 2001, pp. 88-94
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
ISSN journal
01087681 → ACNP
Volume
57
Year of publication
2001
Part
1
Pages
88 - 94
Database
ISI
SICI code
0108-7681(200102)57:<88:ADOMSI>2.0.ZU;2-V
Abstract
A method for the detection of approximate molecular symmetry in crystal str uctures has been developed. The point-group symmetry is assigned to each mo lecule and the relevant symmetry elements can be visualized, superimposed o n the molecule. The method has been validated against reference structures with exact symmetry subjected to small random perturbation.