Information card for entry 4128834

Structure parameters

• Formula: C54 H47 B2 Cl N4
• Calculated formula: C54 H47 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: 13.1184 ± 0.0004 Å
• b: 13.2082 ± 0.0004 Å
• c: 25.291 ± 0.0008 Å
• α: 87.7958 ± 0.0017°
• β: 87.8829 ± 0.0016°
• γ: 89.479 ± 0.0018°
• Cell volume: 4375.8 ± 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: 0.1005
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2424
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No