Crystal structure of 5-tert-butyl-10,15,20-triphenylporphyrin
Citation:
Flanagan K.J, Mothi E.M, Kotznera L, Senge M.O, Crystal structure of 5-tert-butyl-10,15,20-triphenylporphyrin, Acta Crystallographica Section E: Crystallographic Communications, 72, 2, 2016, 128 - 132Download Item:
Abstract:
In the title free base porphyrin, C42H34N4, the neighbouring N N distances in
the center of the ring vary from 2.818 (8) to 2.998 (8) A ˚ and the phenyl rings are
tilted from the 24-atom mean plane at angles varying between 62.42 (2)–
71.63 (2) . The NH groups are involved in intramolecular bifurcated N—
H (N,N) hydrogen bonds. The Ca—Cm—Ca angles vary slightly for the phenyl
rings, between 124.19 (18)–126.17 (18) . The largest deviation from the mean
plane of the 24-atom macrocycle is associated with the meso carbon at the
substituted tert-butyl position, which is displaced from the mean plane by
0.44 (2) A ˚ . The free base porphyrin is characterized by a significant degree of
ruffled (B1u) distortion with contributions from domed (A2u) and wave [Eg(y)
and Eg(x)] modes. In the crystal, molecules are linked by a number of weak C—
H interactions, forming a three-dimensional framework. The structure was
refined as a two-component inversion twin.
Sponsor
Grant Number
Science Foundation Ireland (SFI)
IvP 13/IA/1894
Author's Homepage:
http://people.tcd.ie/sengemDescription:
PUBLISHEDExport Date: 8 December 2016
Author: SENGE, MATHIAS
Type of material:
Journal ArticleCollections
Series/Report no:
Acta Crystallographica Section E: Crystallographic Communications72
2
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Full text availableKeywords:
C42H34N4DOI:
http://dx.doi.org/10.1107/S2056989016000025Metadata
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