Conformation of condensed polycyclic aromatic hydrocarbons Part III. The molecular and crystal structure of tribenzo [ a,h,rst] phenanthra [1,2,10- cde] pentaphene: a simple analysis of the in-plane distortions due to overcrowding

The crystal and molecular structure of tribenzo [ a,h,rst] phenanthra [1,2,10- cde] pentaphene was determined by X-ray diffraction with final agreement factor R=0.057 for 2842 reflections. The molecule is largely distorted from a planar structure owing to a steric repulsion between the overcrowded h...

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Published in:Journal of molecular structure 1992-02, Vol.265 (3), p.283-292
Main Authors: Oonishi, Isao, Ohshima, Shigeru, Fujisawa, Shoji, Aoki, Junji, Ohashi, Yuji, Marek Krygowski, Tadeusz
Format: Article
Language:English
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Summary:The crystal and molecular structure of tribenzo [ a,h,rst] phenanthra [1,2,10- cde] pentaphene was determined by X-ray diffraction with final agreement factor R=0.057 for 2842 reflections. The molecule is largely distorted from a planar structure owing to a steric repulsion between the overcrowded hydrogen atoms. The deviations of the atoms from the mean plane of the whole molecule range from −1.78 to 1.52 Å. The molecule has an approximate twofold axis perpendicular to the mean molecular plane and takes a saddle form. A simple analysis of the out-of-plane and in-plane distortions shows that the latter should not be neglected.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(92)80107-S