Information card for entry 4127480

Structure parameters

• Formula: C21 H29 B10 F3 N4 O4 Pd S
• Calculated formula: C21 H29 B10 F3 N4 O4 Pd S
• SMILES: [Pd]12([O]=C(C)N[B]3456[C]789([C]%10%113(C)[BH]3%129[BH]9%138[B]8247[BH]246[BH]65%10[BH]5%11%12[BH]73%13[BH]982[BH]4657)C)[n]2cccc3c2c2c(cc3)ccc[n]12.S(=O)(=O)(C(F)(F)F)[O-].C(#N)C
• Title of publication: Catalytic Regioselective Cage B(8)-H Arylation of o-Carboranes via "Cage-Walking" Strategy.
• Authors of publication: Lyu, Hairong; Zhang, Jie; Yang, Jingting; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 10
• Pages of publication: 4219 - 4224
• a: 7.259 ± 0.002 Å
• b: 13.814 ± 0.004 Å
• c: 15.014 ± 0.005 Å
• α: 81.928 ± 0.008°
• β: 80.42 ± 0.009°
• γ: 83.744 ± 0.009°
• Cell volume: 1464.2 ± 0.8 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No