Information card for entry 4133011

Structure parameters

• Formula: C45 H62 B11 N O2
• Calculated formula: C45 H62 B11 N O2
• SMILES: O=C(O)[C]1234[B]567(c8ccc(cc8)C)[B]891(c1ccc(cc1)C)[B]1%102(c2ccc(cc2)C)[B]2%113(c3ccc(cc3)C)[B]345(c4ccc(cc4)C)[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: 11.4673 ± 0.0002 Å
• b: 16.6842 ± 0.0003 Å
• c: 12.3236 ± 0.0002 Å
• α: 90°
• β: 110.724 ± 0.001°
• γ: 90°
• Cell volume: 2205.23 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No