Tables for
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

International Tables for Crystallography (2006). Vol. C, ch. 9.5, p. 794

Section 9.5.4. Discussion

F. H. Allen,a D. G. Watson,a L. Brammer,b A. G. Orpenc and R. Taylora

aCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England,bDepartment of Chemistry, University of Missouri–St Louis, 8001 Natural Bridge Road, St Louis, MO 63121-4499, USA, and cSchool of Chemistry, University of Bristol, Bristol BS8 1TS, England

9.5.4. Discussion

| top | pdf |

It should be remembered that this table has been derived from the organic section of CSD. We are aware that a number of organic bond types which occur very frequently in organometallics and metal complexes (e.g. C[\ddb]C in cyclopentadienyl, C—P in triphenylphosphine, etc.) are either absent or poorly represented in this work. These omissions are rectified in Chapter 9.6[link] . We also note that certain bond types listed here (e.g. As—O, Si—O, Si—N, etc.) will occur with greater frequency in inorganic compounds. The interested reader is referred to the Inorganic Crystal Structure Database (Bergerhoff, Hundt, Sievers & Brown, 1983[link]) for a machine-readable compendium of more relevant structural data.

The tabulation given here represents the first stage in a major project designed to obtain the average geometries of function groups, rigid rings, and the low-energy conformations of flexible rings. Details of mean bond lengths, valence angles, and conformational preferences in a wide range of substructures will form the basis of a machine-readable `fragment library' for use in molecular modelling and other areas of research. The systematic survey will be extended to derive information about distances, angles, directionality, and environmental dependence of hydrogen bonds and non-bonded interactions.


Bergerhoff, G., Hundt, R., Sievers, R. & Brown, I. D. (1983). The Inorganic Crystal Structure Database. J. Chem. Inf. Comput. Sci. 23, 66–70.

to end of page
to top of page