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CrystalCMP : an easy‐to‐use tool for fast comparison of molecular packing
Author(s) -
Rohlíček Jan,
Skořepová Eliška,
Babor Martin,
Čejka Jan
Publication year - 2016
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576716016058
Subject(s) - molecular solid , molecule , crystallography , chemistry , powder diffraction , cluster (spacecraft) , space group , crystal structure , diffraction , materials science , x ray crystallography , organic chemistry , computer science , physics , optics , programming language
A new approach is introduced for the comparison of molecular packing and the identification of identical crystal structure motifs. It has been tested on data sets for the solid forms of benzamide, cabergoline and trospium. In this approach, the packing similarity is calculated using a simple formula involving the distances between molecular centres and the relative orientations of molecular entities inside a finite molecular cluster. The approach is independent of the atomic labelling, the unit‐cell parameters, the space group setting and the number of molecules in the asymmetric part of the unit cell. Owing to its low sensitivity to volume changes, this approach allows the comparison of various solid forms (such as polymorphs, hydrates, solvates, co‐crystals or salts) of identical or similar molecular compounds. The method is also suitable for identifying similar results from direct space methods, which are often used in powder diffraction.