Information card for entry 4133008

Structure parameters

• Formula: C52.09 H76.48 B11 N O4
• Calculated formula: C52.1 H76.5 B11 N O4
• 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: 18.1297 ± 0.0009 Å
• b: 12.7407 ± 0.0006 Å
• c: 23.8742 ± 0.0013 Å
• α: 90°
• β: 106.874 ± 0.005°
• γ: 90°
• Cell volume: 5277.2 ± 0.5 ų
• Cell temperature: 120.2 K
• Ambient diffraction temperature: 120.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No