Information card for entry 1564674

Structure parameters

• Formula: C33 H54 B11 Br N2 O
• Calculated formula: C33 H54 B11 Br N2 O
• SMILES: Br[B]1([C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C.O1CCCC1
• 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: 12.5811 ± 0.0011 Å
• b: 15.3609 ± 0.0014 Å
• c: 19.8877 ± 0.0018 Å
• α: 90°
• β: 90.937 ± 0.003°
• γ: 90°
• Cell volume: 3842.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No