Information card for entry 7127822

Structure parameters

• Formula: C19 H32 B10 N
• Calculated formula: C19 H31 B10 N
• SMILES: n1c([C]2345[B]678([BH]9%102[BH]2%113[BH]3%124[BH]4%13%14[BH]%156([BH]679[BH]7%102[BH]%1134[BH]%13%1567)[C]58%12%14CCCC)c2cc(c(cc2)C)C)cccc1
• Title of publication: Palladium-catalyzed selective B(3)-H arylation of o-carboranes with arylboronic acids at room temperature.
• Authors of publication: Yang, Ziyi; Wu, Yuanbo; Fu, Yatong; Yang, Jianxin; Lu, Jian; Lu, Ju-You
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 13
• Pages of publication: 1655 - 1658
• a: 10.8652 ± 0.0009 Å
• b: 10.6399 ± 0.0009 Å
• c: 19.5358 ± 0.0015 Å
• α: 90°
• β: 100.152 ± 0.003°
• γ: 90°
• Cell volume: 2223.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1329
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No