Information card for entry 4133007

Structure parameters

• Formula: C9 H26 B11 N3 O2 Pd
• Calculated formula: C9 H26 B11 N3 O2 Pd
• SMILES: [Pd]1(OC(=O)[C]2345[BH]6781[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)([N]#CC)[N]#CC.[NH+](C)(C)C
• Title of publication: Palladium-Catalyzed Selective Five-Fold Cascade Arylation of the 12-Vertex Monocarborane Anion by B-H Activation.
• Authors of publication: Lin, Furong; Yu, Jing-Lu; Shen, Yunjun; Zhang, Shuo-Qing; Spingler, Bernhard; Liu, Jiyong; Hong, Xin; Duttwyler, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13798 - 13807
• a: 8.7528 ± 0.0001 Å
• b: 9.9635 ± 0.0002 Å
• c: 24.541 ± 0.0004 Å
• α: 90°
• β: 96.176 ± 0.001°
• γ: 90°
• Cell volume: 2127.76 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No