Information card for entry 4109308

Structure parameters

• Formula: C139 H87 B4 Cl9 N24 O28
• Calculated formula: C139 H87 B4 Cl9 N24 O28
• Title of publication: meso-Aryl-Substituted Subporphyrins: Synthesis, Structures, and Large Substituent Effects on Their Electronic Properties
• Authors of publication: Yasuhide Inokuma; Zin Seok Yoon; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4747 - 4761
• a: 14.2905 ± 0.0011 Å
• b: 14.3984 ± 0.0012 Å
• c: 16.4038 ± 0.0013 Å
• α: 79.206 ± 0.001°
• β: 81.292 ± 0.001°
• γ: 73.63 ± 0.002°
• Cell volume: 3163.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No