Information card for entry 1573768

Structure parameters

• Formula: C14 H18 B10
• Calculated formula: C14 H18 B10
• SMILES: [C]12345[CH]678[BH]9%102[BH]2%113[B]3%124(c4c(c%13c1cccc%13)cccc4)[BH]156[BH]45%12[BH]6%113[BH]3%102[BH]279[BH]814[BH]5632
• Title of publication: Palladium-catalyzed intramolecular aerobic oxidative cross-coupling of BH/CH between <i>o</i>-carborane and arenes.
• Authors of publication: Wang, Zhen; Yu, Jiahui; Zhang, Jie; Zhang, Dengsong; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 3705 - 3712
• a: 9.9506 ± 0.0003 Å
• b: 13.287 ± 0.0004 Å
• c: 12.6971 ± 0.0004 Å
• α: 90°
• β: 101.393 ± 0.001°
• γ: 90°
• Cell volume: 1645.65 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No