Information card for entry 7126541

Structure parameters

• Formula: C13 H20 B10 N2
• Calculated formula: C13 H20 B10 N2
• SMILES: n1c(nccc1)c1c(cccc1)[B]1234[CH]567[C]89%10(C)[BH]%11%125[BH]516[BH]16%12[BH]%129%11[BH]9%11%10[BH]278[BH]249[BH]351[BH]6%12%112
• Title of publication: Ir-catalyzed selective dehydrogenative cross-coupling of aryls with o-carboranes via a mixed directing-group strategy.
• Authors of publication: Chen, Yu; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 51
• Pages of publication: 7001 - 7004
• a: 11.3782 ± 0.0012 Å
• b: 11.4876 ± 0.0011 Å
• c: 13.5646 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1113
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No