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Crystal structure of 5-tert-butyl-10,15,20-triphenylporphyrin
In the title free base porphyrin, C(42)H(34)N(4), the neighbouring N⋯N distances in the center of the ring vary from 2.818 (8) to 2.998 (8) Å 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 bifu...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4770982/ https://www.ncbi.nlm.nih.gov/pubmed/26958370 http://dx.doi.org/10.1107/S2056989016000025 |
Sumario: | In the title free base porphyrin, C(42)H(34)N(4), the neighbouring N⋯N distances in the center of the ring vary from 2.818 (8) to 2.998 (8) Å 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 C(a)—C(m)—C(a) 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) Å. The free base porphyrin is characterized by a significant degree of ruffled (B (1u)) distortion with contributions from domed (A (2u)) and wave [E(g)(y) and E(g)(x)] modes. In the crystal, molecules are linked by a number of weak C—H⋯π interactions, forming a three-dimensional framework. The structure was refined as a two-component inversion twin. |
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