Information card for entry 1549694

Structure parameters

• Common name: 1,14-diphenyl-5,10-diphenyltripyrrin
• Chemical name: 1,14-diphenyl-5,10-diphenyltripyrrin
• Formula: C40 H37 N5 O2
• Calculated formula: C40 H37 N5 O2
• SMILES: OC.[nH]1c(ccc1C(=c1nc(Nc2ccccc2)cc1)c1ccccc1)C(c1ccccc1)=c1nc(Nc2ccccc2)cc1.OC
• 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: 18.523 ± 0.004 Å
• b: 9.319 ± 0.002 Å
• c: 19.109 ± 0.004 Å
• α: 90°
• β: 95.74 ± 0.005°
• γ: 90°
• Cell volume: 3282 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No