Information card for entry 1564676

Structure parameters

• Formula: C33 H58 B12 N2 O
• Calculated formula: C33 H58 B12 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: 10.0423 ± 0.0013 Å
• b: 19.622 ± 0.002 Å
• c: 20.134 ± 0.003 Å
• α: 90°
• β: 90.344 ± 0.004°
• γ: 90°
• Cell volume: 3967.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1364
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2694
• 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