By G. Desiraju, et. al.

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C) Copyright Oxford University Press, 2003 - 2010. All Rights Reserved. html). 0001 though wrong, is harmless. For C(sp) H O geometries, the situation is largely similar. For the general C H O/N distribution, however, where distances d are generally longer, the van der Waals cut-off roughly bisects the distribution and the use of such a cut-off is now definitely ambiguous. For the even weaker C H n hydrogen bond, the van der Waals cut-off is nearly at the beginning of the distance distribution. Here, the use of a van der Waals cut-off would be catastrophic.

The dashed line shows the H O van der Waals distance based on a non-spherical H atom. The solid line is eyeballed (adapted from Sharma et ah 1993). 2). They are also observed in C H O/N patterns. Three-centre bonds are longer than the ‘normal’ or two-centre bonds and the H atom usually lies close to the plane formed by the atoms X, A1 and A2. This then is the basis of the commonly used criterion for bifurcation (Parthasarathy 1969), that measures the deviation from 360° of bond angles around the bifurcated donor H atom.

1). Contrary to belief held in some quarters, the use of databases is not merely archival, bibliographic or review-like in character. 48 databases (Allen et al . 1983) makes it possible to draw chemical conclusions that are diverse and yet certain. In general, such conclusions cannot be obtained by examining individual structures or even a handful of structures. The larger the data sample, the weaker the interaction that may be probed. This way, through the mediation of statistics, chemistry emerges from crystallography.

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