Information card for entry 4133006

Structure parameters

• Formula: C40 H52 B11 N O2
• Calculated formula: C40 H52 B11 N O2
• SMILES: OC(=O)[C]1234[B]567(c8ccccc8)[B]891(c1ccccc1)[B]1%102(c2ccccc2)[B]2%113(c3ccccc3)[B]345(c4ccccc4)[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121.[N+](CC)(CC)(CC)CC
• 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: 11.9001 ± 0.0005 Å
• b: 12.2874 ± 0.0006 Å
• c: 15.746 ± 0.0007 Å
• α: 68.156 ± 0.003°
• β: 80.248 ± 0.003°
• γ: 72.507 ± 0.003°
• Cell volume: 2033.95 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No