CrystalCMP: An easy-to-use tool for fast comparison of molecular packing
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F16%3A43902268" target="_blank" >RIV/60461373:22310/16:43902268 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/16:00467687
Result on the web
<a href="http://dx.doi.org/10.1107/S1600576716016058" target="_blank" >http://dx.doi.org/10.1107/S1600576716016058</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S1600576716016058" target="_blank" >10.1107/S1600576716016058</a>
Alternative languages
Result language
angličtina
Original language name
CrystalCMP: An easy-to-use tool for fast comparison of molecular packing
Original language description
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. A new approach is introduced for the fast comparison of molecular packing and the identification of identical crystal structure motifs, and it is tested on some real examples. The packing similarity is calculated from a simple formula involving the distances between molecular centres and the relative orientations of molecular entities inside a finite molecular cluster. ? International Union of Crystallography, 2016.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA16-10035S" target="_blank" >GA16-10035S: Preparation of pharmaceutical co-crystals and their structural characterization by combination of electron single-crystal and x-ray powder diffraction</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF APPLIED CRYSTALLOGRAPHY
ISSN
0021-8898
e-ISSN
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Volume of the periodical
2016
Issue of the periodical within the volume
49
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
2172-2183
UT code for WoS article
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EID of the result in the Scopus database
2-s2.0-85002869194