Information card for entry 4109309

Structure parameters

• Formula: C45.63 H51.21 B Cl1.31 N3 O13.57
• Calculated formula: C45.631 H51.21 B Cl1.314 N3 O13.569
• 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: 12.663 ± 0.0011 Å
• b: 14.0703 ± 0.0013 Å
• c: 14.9534 ± 0.0013 Å
• α: 111.674 ± 0.002°
• β: 103.125 ± 0.002°
• γ: 101.496 ± 0.002°
• Cell volume: 2290.2 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No