Information card for entry 7159076

Structure parameters

• Chemical name: 1-(4-methoxyphenylamino)-14-(3,5-bis(trifluoromethyl)phenylamino)tripyrrin
• Formula: C42 H31 Cl2 F6 N5 O
• Calculated formula: C42 H31 Cl2 F6 N5 O
• Title of publication: Double helices of dissymmetrical α,α'-disubstituted tripyrrins.
• Authors of publication: Fukuda, Yui; Akamatsu, Yuki; Umetani, Masataka; Kise, Koki; Kato, Kenichi; Osuka, Atsuhiro; Tanaka, Takayuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1158 - 1162
• a: 28.6554 ± 0.0004 Å
• b: 15.7158 ± 0.0002 Å
• c: 16.5684 ± 0.0002 Å
• α: 90°
• β: 91.549 ± 0.001°
• γ: 90°
• Cell volume: 7458.73 ± 0.17 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No