Information card for entry 1504404

Structure parameters

• Common name: N21,N22,N23,N24-Tetrakis(4-bromobenzyl)-5,10,15,20-tetrakis(3,5-di-t-butyl-4-oxocyclohexadien-2,5-ylidene)porphyrinogen
• Formula: C125 H139 Br4 N4 O4
• Calculated formula: C104 H112 Br4 N4 O4
• SMILES: Brc1ccc(Cn2c3C(c4n(c(C(c5n(c(C(c6n(c(C(c2cc3)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc6)Cc2ccc(Br)cc2)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc5)Cc2ccc(Br)cc2)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc4)Cc2ccc(Br)cc2)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc1
• Title of publication: Twisted, Two-Faced Porphyrins as Hosts for Bispyridyl Fullerenes: Construction and Photophysical Properties
• Authors of publication: Xie, Yongshu; Hill, Jonathan P.; Schumacher, Amy Lea; Sandanayaka, Atula S. D.; Araki, Yasuyuki; Karr, Paul A.; Labuta, Jan; D’Souza, Francis; Ito, Osamu; Anson, Christopher E.; Powell, Annie K.; Ariga, Katsuhiko
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 28
• Pages of publication: 10559
• a: 16.3983 ± 0.0016 Å
• b: 31.037 ± 0.002 Å
• c: 22.388 ± 0.002 Å
• α: 90°
• β: 102.401 ± 0.008°
• γ: 90°
• Cell volume: 11128.6 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1755
• Residual factor for significantly intense reflections: 0.1328
• Weighted residual factors for significantly intense reflections: 0.2829
• Weighted residual factors for all reflections included in the refinement: 0.3165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No