Information card for entry 7135664

Structure parameters

• Formula: C93 H80 B4 Cl4 N12
• Calculated formula: C93 H80 B4 Cl4 N12
• Title of publication: Attempted halogenation of ambiphilic 1,2,3-benzodiazaborines: Balancing Lewis acidity and Lewis basicity
• Authors of publication: Wüst, Leonie; Wellnitz, Tim; Radacki, Krzysztof; Nees, Samuel; Braunschweig, Holger
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 12.802 ± 0.0001 Å
• b: 13.9392 ± 0.0001 Å
• c: 21.7038 ± 0.0001 Å
• α: 90°
• β: 90.014 ± 0.001°
• γ: 90°
• Cell volume: 3873.04 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No