Comparing entire crystal structures using cluster analysis and fingerprint plots

Collins, A., Wilson, C.C. and Gilmore, C.J. (2010) Comparing entire crystal structures using cluster analysis and fingerprint plots. CrystEngComm, 12(3), pp. 801-809. (doi: 10.1039/b914683k)

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A method previously described for comparing whole crystal structures based on the correlation of fingerprint plots derived from Hirshfeld surfaces coupled with cluster analysis (A. Parkin, G. Barr, W. Dong, C. J. Gilmore, D. Jayatilaka, J. J. McKinnon, M. A. Spackman and C. C. Wilson, CrystEngComm, 2007, 9, 648–652) is extended by the application of new correlation coefficients (including Kendall's tau and the 2D Kolmogorov-Smirnov test), and applied to the crystal structures of alkane-1,n-diols, n-alkyl acids and n-alkanes. It is shown that this method offers a facile way of obtaining information on trends in crystal packing. The effects of temperature on the fingerprint plots of anthracene, and the associated cluster analysis, are also described.

Item Type:Articles
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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