Information card for entry 1564680

Structure parameters

• Formula: C42 H64 B11 Br N3 O1.5
• Calculated formula: C42 H63 B11 Br N3 O1.5
• 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: 11.7707 ± 0.0004 Å
• b: 11.9109 ± 0.0005 Å
• c: 18.323 ± 0.0008 Å
• α: 93.83 ± 0.001°
• β: 94.618 ± 0.001°
• γ: 105.727 ± 0.001°
• Cell volume: 2454.15 ± 0.17 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No