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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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

Hans-Beat Bürgi / Marc Hostettler / Henrik Birkedal / Dieter Schwarzenbach

Citation Information: Zeitschrift für Kristallographie. Volume 220, Issue 12/2005, Pages 1066–1075, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.2005.220.12_2005.1066, July 2010

Publication History

December 24, 2004
April 15, 2005
Published Online:


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.

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