Information card for entry 1573771

Structure parameters

• Formula: C19 H20 B10
• Calculated formula: C19 H20 B10
• SMILES: [C]12345[C]678(C)[BH]9%102[B]2%113(c3c%12c1ccc1ccc%13cccc(c3)c%13c%121)[BH]134[BH]456[BH]563[BH]3%111[BH]1%102[BH]279[BH]845[BH]6312
• 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: 24.0114 ± 0.0005 Å
• b: 8.3879 ± 0.0002 Å
• c: 19.3844 ± 0.0004 Å
• α: 90°
• β: 99.3 ± 0.001°
• γ: 90°
• Cell volume: 3852.8 ± 0.15 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No