학술논문
Searching the Cambridge Structural Database for polymorphs.
Document Type
Other
Author
Source
Subject
*DATABASES
*OPTICAL diffraction
*LIGHT
*OPTICS
*TEMPERATURE
*PRESSURE
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*
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Language
ISSN
0108-7681
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. [ABSTRACT FROM AUTHOR]