Information card for entry 4107299

Structure parameters

• Formula: C61 H81 B N3 O4
• Calculated formula: C61 H81 B N3 O4
• SMILES: c12ccc3=C(c4ccc5C(=c6ccc(=C1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)n6[B]([n]23)(n45)OC)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.CO.CO.CO
• Title of publication: Synthesis and Characterization of meso-Aryl-Substituted Subchlorins
• Authors of publication: Eiji Tsurumaki; Shohei Saito; Kil Suk Kim; Jong Min Lim; Yasuhide Inokuma; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 438 - 439
• a: 13.985 ± 0.003 Å
• b: 14.281 ± 0.004 Å
• c: 17.057 ± 0.003 Å
• α: 94.387 ± 0.009°
• β: 113.318 ± 0.008°
• γ: 112.094 ± 0.01°
• Cell volume: 2795.1 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No