Information card for entry 4128822

Structure parameters

• Formula: C77.88 H69.7 B2 Cl N4
• Calculated formula: C77.885 H69.705 B2 Cl N4
• 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: 12.0361 ± 0.0004 Å
• b: 15.2317 ± 0.0006 Å
• c: 16.9141 ± 0.0007 Å
• α: 94.8002 ± 0.0015°
• β: 102.961 ± 0.0014°
• γ: 92.4223 ± 0.0012°
• Cell volume: 3005.3 ± 0.2 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: 0.1636
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No