Information card for entry 1518532

Structure parameters

• Formula: C95.3 H48 Cl2.3 F20 N6 O0.5 S8
• Calculated formula: C95.3065 H48 Cl2.2995 F20 N6 O0.5 S8
• SMILES: ClC(Cl)Cl.s1c(c2sc(cc2)c2sc(cc2)c2sccc2)ccc1C1=c2nc(cc2)C(=c2[nH]c(cc2)=C(c2nc(cc2)=C(c2nc(cc2)=C(c2[nH]c(cc2)C(=c2nc1cc2)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1sc(c2sc(cc2)c2sc(cc2)c2sccc2)cc1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O.CCCCCCC
• Title of publication: 5,20-Bis(α-oligothienyl)-substituted [26]hexaphyrins possessing electronic circuits strongly perturbed by meso-oligothienyl substituents
• Authors of publication: Mori, Hirotaka; Suzuki, Masaaki; Kim, Woojae; Lim, Jong Min; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1696
• a: 17.2734 ± 0.0008 Å
• b: 18.9028 ± 0.0005 Å
• c: 30.1289 ± 0.0017 Å
• α: 105 ± 0.014°
• β: 92.92 ± 0.02°
• γ: 107.23 ± 0.03°
• Cell volume: 8989 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.3444
• Weighted residual factors for all reflections included in the refinement: 0.375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No