Jump to main content
Jump to site search

Issue 1, 2011
Previous Article Next Article

Size does matter—the contribution of molecular volume, shape and flexibility to the formation of co-crystals and structures with Z′ > 1

Author affiliations

Abstract

Systematic analysis of the Cambridge Structural Database (CSD) using parameters based on the shape, size and “awkwardness” of organic molecules shows that compounds which crystallise with Z′ > 1 are in general smaller (by around 50 Å3 on average) and less flexible (with ca. two fewer rotatable bonds) than molecules which crystallise with Z′ = 1. Molecules which are known to form co-crystals are, on average, even smaller and less flexible compared to molecules which crystallise with Z′ = 1. Thus formation of co-crystals or structures with Z′ > 1 is strongly linked to small, rigid, awkwardly shaped molecules that have more constraints on their crystal packing requirements. These results have some predictive utility in determining the likelihood of hydrate formation in pharmaceuticals, for example.

Graphical abstract: Size does matter—the contribution of molecular volume, shape and flexibility to the formation of co-crystals and structures with Z′ > 1

Back to tab navigation

Supplementary files

Publication details

The article was received on 05 May 2010, accepted on 07 Aug 2010 and first published on 07 Sep 2010


Article type: Paper
DOI: 10.1039/C0CE00172D
Citation: CrystEngComm, 2011,13, 83-87
  •   Request permissions

    Size does matter—the contribution of molecular volume, shape and flexibility to the formation of co-crystals and structures with Z′ > 1

    K. M. Anderson, M. R. Probert, A. E. Goeta and J. W. Steed, CrystEngComm, 2011, 13, 83
    DOI: 10.1039/C0CE00172D

Search articles by author

Spotlight

Advertisements