Information card for entry 1549688

Structure parameters

• Common name: 1,14-bis(p-methoxyanilino)-5,10-diphenyltripyrrin
• Chemical name: 1,14-bis(p-methoxyanilino)-5,10-diphenyltripyrrin
• Formula: C81 H67 Cl3 N10 O4
• Calculated formula: C81 H67 Cl3 N10 O4
• SMILES: ClC(Cl)Cl.n1c(Nc2ccc(OC)cc2)ccc1=C(c1[nH]c(cc1)C(=c1nc(Nc2ccc(OC)cc2)cc1)c1ccccc1)c1ccccc1
• 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: 14.7058 ± 0.0008 Å
• b: 15.449 ± 0.0007 Å
• c: 16.6352 ± 0.0009 Å
• α: 90.453 ± 0.004°
• β: 101.803 ± 0.005°
• γ: 113.116 ± 0.005°
• Cell volume: 3386 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1974
• Residual factor for significantly intense reflections: 0.1689
• Weighted residual factors for significantly intense reflections: 0.4201
• Weighted residual factors for all reflections included in the refinement: 0.437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No