Information card for entry 7126539

Structure parameters

• Formula: C18 H34 B20 N2
• Calculated formula: C18 H34 B20 N2
• SMILES: N(=N/c1ccccc1)\c1c(cccc1[B]1234[CH]567[C]89%10(C)[BH]%11%125[BH]5%138[BH]8%149[BH]16%10[BH]13%14[BH]3%138[BH]6%125[BH]27%11[BH]4136)[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]158[BH]8%129[BH]96%10[BH]6%10%12[BH]%1258[BH]2%111[BH]4%10%12[BH]3796
• 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: 11.1641 ± 0.0003 Å
• b: 11.5247 ± 0.0003 Å
• c: 12.2762 ± 0.0005 Å
• α: 85.6539 ± 0.0017°
• β: 71.2257 ± 0.0014°
• γ: 82.6628 ± 0.0011°
• Cell volume: 1482.2 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No