Information card for entry 1573773

Structure parameters

• Formula: C21 H24 B10
• Calculated formula: C21 H24 B10
• SMILES: [C]12345[C]678([BH]9%101[B]1%112([BH]2%123[BH]346[BH]46%12[BH]%12%112[BH]2%101[BH]179[BH]834[BH]6%1221)c1c(c2c5cccc2)cccc1)Cc1ccccc1
• 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: 17.6926 ± 0.0003 Å
• b: 7.5803 ± 0.0001 Å
• c: 31.0434 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4163.39 ± 0.11 ų
• Cell temperature: 226 K
• Ambient diffraction temperature: 226 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No