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The crystal and molecular structure of 1,1,2,4,4,5‐hexaphenyl‐1,4‐diphosphoniacyclohexadiene‐2,5 dibromide
Author(s) -
Brown J. N.,
Trefonas L. M.
Publication year - 1972
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570090203
Subject(s) - chemistry , ring (chemistry) , crystallography , crystal structure , delocalized electron , diffractometer , monoclinic crystal system , molecule , phosphonium , unit (ring theory) , stereochemistry , organic chemistry , mathematics education , mathematics
The crystal and molecular structure of 1,1,2,4,4,5‐hexaphenyl‐1,4‐diphosphoniacyclohexadiene‐2,5 dibromide has been determined by a single crystal, x‐ray diffraction study using diffractometer data. The compound crystallizes in the space group P2 1 / c with unit cell constants a = 8.813(1), b = 36.736(4), c = 12.478(1) Å, and β = 120.91°(1). The structure was solved by the heavy atom method and refined by block‐diagonal least‐squares to a final R = 0.04 for the 2761 statistically significant reflections. The structure determination shows that the central phosphonium ring is a diene and not a delocalized structure as anticipated. The ring is in the boat conformation with the axial phenyl rings aligned essentially parallel to each other and 3.55 Å apart.