Information card for entry 1564672

Structure parameters

• Formula: C33 H55 B11 Br2 N2 O
• Calculated formula: C33 H55 B11 Br2 N2 O
• Title of publication: Ring-opening and ring-expansion reactions of carborane-fused borirane
• Authors of publication: Wang, Hanqiang; Zhang, Jie; Xie, Zuowei
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.4262 ± 0.0006 Å
• b: 16.4652 ± 0.0008 Å
• c: 23.2047 ± 0.0011 Å
• α: 90°
• β: 98.9978 ± 0.0015°
• γ: 90°
• Cell volume: 4689.3 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1414
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.2677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No