Information card for entry 4127708

Structure parameters

• Formula: C40 H64 B20 Ir2 N2 O2
• Calculated formula: C40 H64 B20 Ir2 N2 O2
• SMILES: [c]12([c]3([c]4([Ir]56713([NH]1C(=O)c3c(cccc3[B]389%10[BH]%11%12%13[BH]%14%15%16[BH]%17%10%13[BH]8%10%13[BH]8%183[BH]3%19%20[CH]89%11[C]%12%163([BH]3%14%19[BH]%10%18%20[BH]%15%17%133)C)[Ir]389%101([NH]5C(=O)c1c6cccc1[B]156%11[BH]%12%13%14[BH]%15%16%17[BH]%185%14[BH]5%146[BH]6%191[BH]1%20%21[CH]%11%126[C]%13%171([BH]1%15%20[BH]5%19%21[BH]%16%18%141)C)[c]1([c]3([c]%10([c]8([c]91C)C)C)C)C)[c]4([c]27C)C)C)C)C
• 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: 8.4669 ± 0.0006 Å
• b: 13.4901 ± 0.001 Å
• c: 13.6718 ± 0.001 Å
• α: 66.8603 ± 0.0019°
• β: 75.881 ± 0.0019°
• γ: 87.086 ± 0.0019°
• Cell volume: 1390.8 ± 0.18 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No