Information card for entry 1549695

Structure parameters

• Common name: 1,14-bis(mesitylanilino)-5,10-diphenyltripyrrin
• Chemical name: 1,14-bis(mesitylanilino)-5,10-diphenyltripyrrin
• Formula: C44 H41 N5
• Calculated formula: C44 H41 N5
• SMILES: N(=c1[nH]c(cc1)=C(c1[nH]c(cc1)C(=c1ccc(Nc2c(cc(cc2C)C)C)n1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
• 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: 12.176 ± 0.01 Å
• b: 12.713 ± 0.014 Å
• c: 13.64 ± 0.009 Å
• α: 99.304 ± 0.018°
• β: 104.311 ± 0.008°
• γ: 115.26 ± 0.03°
• Cell volume: 1762 ± 3 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: 0.0616
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No