Information card for entry 1549700

Structure parameters

• Common name: 1,14-bis(m-di-t-butylphenyl)-5,10-diphenyltripyrrin
• Chemical name: 1,14-bis(m-di-t-butylphenyl)-5,10-diphenyltripyrrin
• Formula: C252 H300 N20
• Calculated formula: C252 H300 N20
• Title of publication: Conjugated double helices via self-dimerization of α,α’-Dianilinotripyrrins
• Authors of publication: Umetani, Masataka; Tanaka, Takayuki; Osuka, Atsuhiro
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 30.1086 ± 0.0003 Å
• b: 31.9945 ± 0.0004 Å
• c: 46.8128 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 45095.2 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No