Information card for entry 1550690

Structure parameters

• Formula: C9 H25 B11 Br N3 O2 Pd
• Calculated formula: C9 H25 B11 Br N3 O2 Pd
• SMILES: [Pd]1(OC(=O)[C]2345[BH]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]567[BH]781[BH]192[BH]2%103[BH]%1145[B]6712Br)([N]#CC)[N]#CC.[NH+](C)(C)C
• Title of publication: Highly selective palladium-catalyzed one-pot, five-fold B‒H/C‒H cross coupling of monocarboranes with alkenes
• Authors of publication: Shen, Yunjun; Zhang, Kang; Liang, Xuewei; Dontha, Rakesh; Duttwyler, Simon
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.7468 ± 0.0009 Å
• b: 10.0535 ± 0.0007 Å
• c: 26.411 ± 0.003 Å
• α: 90°
• β: 95.913 ± 0.008°
• γ: 90°
• Cell volume: 2310.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• 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: 0.129
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No