Information card for entry 1549693

Structure parameters

• Common name: 1,14-bis(p-trifluoromethylphenyl)-5,10-diphenyltripyrrin
• Chemical name: 1,14-bis(p-trifluoromethylphenyl)-5,10-diphenyltripyrrin
• Formula: C43 H34 F6 N5
• Calculated formula: C43 H27 F6 N5
• SMILES: FC(F)(F)c1ccc(Nc2nc(cc2)=C(c2[nH]c(cc2)C(=c2nc(Nc3ccc(cc3)C(F)(F)F)cc2)c2ccccc2)c2ccccc2)cc1.C(CC)CCC
• 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: 20.794 ± 0.004 Å
• b: 13.875 ± 0.002 Å
• c: 25.322 ± 0.005 Å
• α: 90°
• β: 102.958 ± 0.003°
• γ: 90°
• Cell volume: 7120 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No