Information card for entry 4128833

Structure parameters

• Formula: C61 H64 B N5
• Calculated formula: C61 H64 B N5
• SMILES: B(c1n(c(c(c2ccccc2)n1)c1ccccc1)c1c(C)cc(C)cc1C)(c1nc(c(c2ccccc2)n1c1c(C)cc(C)cc1C)c1ccccc1)N(C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Metal-Free Selective Borylation of Arenes by a Diazadiborinine via C-H/C-F Bond Activation and Dearomatization.
• Authors of publication: Su, Yuanting; Huan Do, Dinh Cao; Li, Yongxin; Kinjo, Rei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 35
• Pages of publication: 13729 - 13733
• a: 11.9887 ± 0.0003 Å
• b: 13.3305 ± 0.0004 Å
• c: 16.2603 ± 0.0005 Å
• α: 90.7115 ± 0.001°
• β: 100.257 ± 0.001°
• γ: 101.531 ± 0.001°
• Cell volume: 2502.4 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No