Information card for entry 1549634

Structure parameters

• Formula: C14 H21 B10 N
• Calculated formula: C14 H21 B10 N
• SMILES: n1c2[C]3456[C]789(C)[BH]%10%113[B]3%124(Cc2c(C)c2ccccc12)[BH]125[BH]467[BH]562[BH]2%121[BH]1%113[BH]38%10[BH]945[BH]6213
• Title of publication: Rhodium catalyzed cascade cyclization featuring B-H and C-H activation: one-step construction of carborane-fused N-polyheterocycles.
• Authors of publication: Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 6390 - 6394
• a: 7.8295 ± 0.0007 Å
• b: 25.776 ± 0.002 Å
• c: 11.1821 ± 0.0011 Å
• α: 90°
• β: 128.014 ± 0.003°
• γ: 90°
• Cell volume: 1778 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1213
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2349
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No