Information card for entry 4127707

Structure parameters

• Formula: C10 H16 B10 F N O
• Calculated formula: C10 H16 B10 F N O
• SMILES: O=C1N[B]2345[CH]678[C]9%10%11(C)[BH]%12%136[B]627(c2cccc(F)c12)[BH]12%13[BH]7%10%12[BH]%10%12%11[BH]389[BH]35%10[BH]461[BH]27%123
• 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: 33.7489 ± 0.0019 Å
• b: 13.4301 ± 0.0007 Å
• c: 24.9712 ± 0.0015 Å
• α: 90°
• β: 116.232 ± 0.0016°
• γ: 90°
• Cell volume: 10152.6 ± 1 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No