Information card for entry 4109594

Structure parameters

• Formula: C32 H29 B N2 O3
• Calculated formula: C32 H29 B N2 O3
• SMILES: [B]1(n2c(Cc3ccccc3)ccc2C(=c2[n]1c(cc2)Cc1ccccc1)c1ccccc1)(O)OC(=O)CC
• Title of publication: Synthesis and Characterization of meso-Triarylsubporphyrins
• Authors of publication: Yuichi Takeuchi; Atsushi Matsuda; Nagao Kobayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8271 - 8281
• a: 10.057 ± 0.003 Å
• b: 28.505 ± 0.009 Å
• c: 9.464 ± 0.002 Å
• α: 90°
• β: 108.676 ± 0.005°
• γ: 90°
• Cell volume: 2570.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0881
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No