Information card for entry 4124163

Structure parameters

• Formula: C9 H15 B10 N S
• Calculated formula: C9 H15 B10 N S
• SMILES: s1c(nc2ccccc12)[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• Title of publication: Dearomative [2 + 2] Cycloaddition and Formal C-H Insertion Reaction of o-Carboryne with Indoles: Synthesis of Carborane-Functionalized Heterocycles.
• Authors of publication: Zhao, Da; Zhang, Jiji; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9423 - 9428
• a: 7.121 ± 0.002 Å
• b: 20.584 ± 0.006 Å
• c: 10.452 ± 0.003 Å
• α: 90°
• β: 96.443 ± 0.007°
• γ: 90°
• Cell volume: 1522.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No