Information card for entry 7126537

Structure parameters

• Formula: C14 H21 B10 N
• Calculated formula: C14 H21 B10 N
• SMILES: n1c(c2c(cccc2)[B]2345[CH]678[C]9%10%11(C)[BH]%12%136[BH]627[BH]27%13[BH]%13%10%12[BH]%10%12%11[BH]389[BH]35%10[BH]462[BH]7%13%123)cccc1
• 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: 18.8752 ± 0.001 Å
• b: 7.25 ± 0.0004 Å
• c: 13.1539 ± 0.0007 Å
• α: 90°
• β: 96.9162 ± 0.0015°
• γ: 90°
• Cell volume: 1786.95 ± 0.17 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: 0.0826
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No