Information card for entry 1573774

Structure parameters

• Formula: C26 H28 B10 O
• Calculated formula: C26 H28 B10 O
• SMILES: O(c1c2c3c([C]4567[C]89%10(Cc%11ccccc%11)[BH]%11%124[BH]4%135[B]5%146(c6c2c(ccc6)cc1)[BH]178[BH]269[BH]7%10%11[BH]8%124[BH]4%135[BH]%1412[BH]6784)cccc3)C
• 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: 10.1324 ± 0.0001 Å
• b: 15.565 ± 0.0002 Å
• c: 16.148 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2546.71 ± 0.05 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No