Collins, A., Wilson, C.C. and Gilmore, C.J. (2010) Can cluster analysis assist crystal structure prediction? Intermolecular interactions between carboxylates, pyridine and pyrimidine heterocycles. CrystEngComm, 12(3), pp. 810-816. (doi: 10.1039/b914850g)
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Abstract
Intermolecular interactions between 2-amino-4-methylpyrimidine and 2-methylbenzoic acid in the crystalline solid state, used in a recent blind test of crystal structure prediction, are classified using cluster analysis and multivariate statistics. The analysis is repeated on crystal structures containing the 2-aminopyrimidine group and carboxylate group interactions. The potential of the method as an aid to crystal structure prediction is discussed.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Collins, Miss Anna and Wilson, Professor Charles and Gilmore, Professor Chris |
| Authors: | Collins, A., Wilson, C.C., and Gilmore, C.J. |
| Subjects: | Q Science > QD Chemistry |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | CrystEngComm |
| ISSN (Online): | 1466-8033 |
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