Comparing entire crystal structures using cluster analysis and fingerprint plots

Abstract

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.