Information card for entry 7126538

Structure parameters

• Formula: C12 H20 B10 N2
• Calculated formula: C12 H20 B10 N2
• SMILES: n1(nccc1)c1c(cccc1)[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116
• 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: 19.063 ± 0.003 Å
• b: 6.8433 ± 0.0009 Å
• c: 13.5027 ± 0.0018 Å
• α: 90°
• β: 92.491 ± 0.009°
• γ: 90°
• Cell volume: 1759.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No