Information card for entry 1549699

Structure parameters

• Common name: 1,14-bis(1-naphthylanilino)-5,10-diphenyltripyrrin
• Chemical name: 1,14-bis(1-naphthylanilino)-5,10-diphenyltripyrrin
• Formula: C46 H33 N5
• Calculated formula: C46 H33 N5
• SMILES: c1(ccc(=C(c2ccc(C(=c3ccc(n3)Nc3cccc4ccccc34)c3ccccc3)[nH]2)c2ccccc2)[nH]1)=Nc1cccc2ccccc12
• 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: 6.5341 ± 0.0012 Å
• b: 12.836 ± 0.002 Å
• c: 20.895 ± 0.003 Å
• α: 106.223 ± 0.012°
• β: 90.002 ± 0.015°
• γ: 91.44 ± 0.02°
• Cell volume: 1682.1 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No