Information card for entry 4123266

Structure parameters

• Formula: C48 H44 B N3 O
• Calculated formula: C48 H44 B N3 O
• SMILES: [B]12(OCc3cc(cc(c3)C(C)(C)C)C(C)(C)C)n3c4ccc3C(=c3n1c(cc3)=C(c1[n]2c(cc1)=C4c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Subporphyrinato Boron(III) Hydrides.
• Authors of publication: Tsurumaki, Eiji; Sung, Jooyoung; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1056 - 1059
• a: 10.0454 ± 0.0019 Å
• b: 12.488 ± 0.003 Å
• c: 15.612 ± 0.002 Å
• α: 71.341 ± 0.014°
• β: 74.45 ± 0.03°
• γ: 83.5 ± 0.03°
• Cell volume: 1786.8 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No