Information card for entry 1564677

Structure parameters

• Formula: C37 H54 B11 Br N2 O2
• Calculated formula: C37 H54 B11 Br N2 O2
• SMILES: Br[B]1(OC(=O)[C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]567[BH]781[BH]192[BH]2%103[BH]%1145[BH]6712)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1C
• 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: 10.2696 ± 0.0003 Å
• b: 17.6298 ± 0.0006 Å
• c: 24.8027 ± 0.0008 Å
• α: 90°
• β: 99.17 ± 0.002°
• γ: 90°
• Cell volume: 4433.2 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.98 K
• Number of distinct elements: 6
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No