Information card for entry 4128823

Structure parameters

• Formula: C66 H55 B2 Cl F4 N4
• Calculated formula: C66 H55 B2 Cl F4 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: 19.5364 ± 0.0005 Å
• b: 16.2465 ± 0.0004 Å
• c: 18.3739 ± 0.0004 Å
• α: 90°
• β: 110.386 ± 0.0013°
• γ: 90°
• Cell volume: 5466.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No