Stacking disorder: the hexagonal polymorph of tris(bicyclo[2.1.1]hexeno)benzene and related examples

Abstract

X-ray diffractograms of tris(bicyclo[2.1.1]hexeno)benzene, crystallized at the interface between a benzene solution and a layer of acetonitrile, show hexagonal symmetry and streaks of diffuse scattering along c*. The heavily faulted layer stacking is analyzed qualitatively and quantitatively in terms of a systematic protocol. This protocol requires partitioning the crystal structure into layers in such a way that pairs of adjacent layers may be stacked in different, but geometrically equivalent ways, which are dictated by the layer group symmetry. This approach is shown to provide a consistent alternative for analysis of a number of related cases provided the layers are defined on the basis of geometrical criteria rather than chemical intuition.