Information card for entry 4109306

Structure parameters

• Formula: C48 H56 B N3 O3
• Calculated formula: C48 H56 B N3 O3
• SMILES: O(C)[B]12[n]3c4=C(c5n1c(C(c1ccc(C(C)(C)C)cc1)=c1n2c(=C(c2ccc(cc2)C(C)(C)C)c3cc4)cc1)cc5)c1ccc(cc1)C(C)(C)C.OC.OC
• 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: 28.712 ± 0.002 Å
• b: 16.7407 ± 0.0013 Å
• c: 22.2837 ± 0.0017 Å
• α: 90°
• β: 130.003 ± 0.001°
• γ: 90°
• Cell volume: 8204.6 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0975
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No