Information card for entry 1518530

Structure parameters

• Formula: C152.05 H75.74 Cl2.21 F40 N12 S8
• Calculated formula: C152.047 H75.7412 Cl2.208 F40 N12 S8
• 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: 18.9073 ± 0.0016 Å
• b: 20.7452 ± 0.0006 Å
• c: 21.091 ± 0.002 Å
• α: 67.38 ± 0.02°
• β: 77.21 ± 0.02°
• γ: 65.257 ± 0.013°
• Cell volume: 6917.2 ± 1.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No