Information card for entry 4128825

Structure parameters

• Formula: C74 H77 B2 Cl2 N5
• Calculated formula: C74 H77 B2 Cl2 N5
• 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: 14.2653 ± 0.0005 Å
• b: 15.3826 ± 0.0005 Å
• c: 15.3931 ± 0.0005 Å
• α: 96.7682 ± 0.0012°
• β: 99.396 ± 0.0013°
• γ: 107.461 ± 0.0012°
• Cell volume: 3128.59 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1109
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No