Information card for entry 1549692

Structure parameters

• Common name: 1,14-bis(m-bis(trifluoromethyl)phenyl)-5,10-diphenyltripyrrin
• Chemical name: 1,14-bis(m-bis(trifluoromethyl)phenyl)-5,10-diphenyltripyrrin
• Formula: C85 H52 Cl2 F24 N10
• Calculated formula: C85.0003 H52.0006 Cl2.0006 F24 N10
• SMILES: ClCCl.FC(F)(F)c1cc(Nc2nc(cc2)=C(c2[nH]c(cc2)C(=c2nc(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
• 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: 12.9577 ± 0.0002 Å
• b: 14.3835 ± 0.0002 Å
• c: 20.7824 ± 0.0005 Å
• α: 88.275 ± 0.002°
• β: 83.194 ± 0.002°
• γ: 84.955 ± 0.001°
• Cell volume: 3830.41 ± 0.12 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: 0.1478
• Residual factor for significantly intense reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.402
• Weighted residual factors for all reflections included in the refinement: 0.4053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No