Information card for entry 1549687

Structure parameters

• Common name: 1,14-dibromo-5,10-diphenyltripyrrin
• Chemical name: 1,14-dibromo-5,10-diphenyltripyrrin
• Formula: C26 H17 Br2 N3
• Calculated formula: C26 H17 Br2 N3
• SMILES: c1(ccc(=C(c2ccc(C(=c3ccc(Br)n3)c3ccccc3)[nH]2)c2ccccc2)n1)Br
• 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: 25.043 ± 0.004 Å
• b: 10.3564 ± 0.0018 Å
• c: 8.256 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.2 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No