Information card for entry 1549696

Structure parameters

• Common name: 1-anilino-14-bromo-5,10-diphenyltripyrrin
• Chemical name: 1-anilino-14-bromo-5,10-diphenyltripyrrin
• Formula: C33.5 H26 Br N4 O0.5
• Calculated formula: C33.5 H26 Br N4 O0.5
• 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: 13.751 ± 0.004 Å
• b: 15.095 ± 0.004 Å
• c: 26.536 ± 0.006 Å
• α: 90°
• β: 100.513 ± 0.004°
• γ: 90°
• Cell volume: 5416 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No