Information card for entry 4127709

Structure parameters

• Formula: C10.5 H17.5 B10 Cl1.5 N O
• Calculated formula: C10.5 H17.5 B10 Cl1.5 N O
• SMILES: N1[B]2345[B]678([BH]9%10%11[BH]%12%13%14[BH]%1569[BH]637[BH]374[BH]492[BH]%123([BH]%13%1567)[C]%11%149([CH]58%104)C)c2c(C1=O)cccc2.C(Cl)(Cl)Cl
• Title of publication: Catalytic Cascade Dehydrogenative Cross-Coupling of BH/CH and BH/NH: One-Pot Process to Carborano-Isoquinolinone.
• Authors of publication: Au, Yik Ki; Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12855 - 12862
• a: 10.4959 ± 0.0004 Å
• b: 13.6769 ± 0.0006 Å
• c: 14.7303 ± 0.0006 Å
• α: 113.848 ± 0.002°
• β: 92.532 ± 0.002°
• γ: 111.529 ± 0.002°
• Cell volume: 1752.41 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.3072
• Weighted residual factors for all reflections included in the refinement: 0.3526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No