Information card for entry 4035700

Structure parameters

• Formula: C51 H39 F5 N2 S2
• Calculated formula: C51 H39 F5 N2 S2
• Title of publication: Dibenzidecaphyrins (1.0.0.1.1.1.0.0.1.1) and Their Bis-BF₂ Complexes.
• Authors of publication: Kumar, Sunit; Thorat, Kishor G.; Ravikanth, Mangalampalli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14277 - 14285
• a: 25.3837 ± 0.0015 Å
• b: 23.3917 ± 0.0009 Å
• c: 19.2584 ± 0.0016 Å
• α: 90°
• β: 112.258 ± 0.008°
• γ: 90°
• Cell volume: 10583 ± 1.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1592
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.2512
• Weighted residual factors for all reflections included in the refinement: 0.3119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No