Information card for entry 1564679

Structure parameters

• Formula: C36 H54 B11 Br Cl2 Ge N2
• Calculated formula: C36 H45 B11 Br Cl2 Ge N2
• 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: 19.8553 ± 0.0007 Å
• b: 11.6749 ± 0.0004 Å
• c: 20.9061 ± 0.0007 Å
• α: 90°
• β: 106.198 ± 0.0012°
• γ: 90°
• Cell volume: 4653.8 ± 0.3 ų
• Cell temperature: 279 ± 2 K
• Ambient diffraction temperature: 279 ± 2 K
• Number of distinct elements: 7
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No