Information card for entry 4109305

Structure parameters

• Formula: C34 H24 B N3 O
• Calculated formula: C34 H24 B N3 O
• SMILES: c12ccc3C(=c4ccc5=C(c6ccc(=C1c1ccccc1)[n]6[B](OC)(n23)n45)c1ccccc1)c1ccccc1
• 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: 14.22 ± 0.005 Å
• b: 13.712 ± 0.005 Å
• c: 25.833 ± 0.009 Å
• α: 90°
• β: 100.282 ± 0.014°
• γ: 90°
• Cell volume: 4956 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No