A neutron-diffraction study of the crystal and molecular structure of triphenylene*

Author:

Ferraris G.,Jones D. W.,Yerkess J.

Abstract

Abstract The crystal structure of triphenylene, C18H12, at room temperature has been examined by neutron diffraction. Refinement of positional parameters and anisotropic temperature factors for all atoms gave a final R value of 0.048 over 810 independent reflections from a single crystal. Estimated standard deviations of carbon-atom positional parameters are about 0.007 Å (comparable with those from an earlier x-ray analysis) and those of hydrogen atoms are about 0.015 Å. Some of the differences between carbon-atom positions deduced from the two analyses may be significant. Molecular overcrowding is relieved by small deviations from exact planarity, possible departures of inter-bond angles from 120°, and changes in C–H bond lengths, so that intra-hydrogen-atom distances across the bay regions are about 1.9 Å.

Publisher

Walter de Gruyter GmbH

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science

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