Information card for entry 4513864

Structure parameters

• Formula: C29 H35 B2 Li O P2 S2
• Calculated formula: C29 H35 B2 Li O P2 S2
• SMILES: [BH2]12[BH2]([H]2)C1(P(c1ccccc1)(=[S]1)c2ccccc2)P(c2ccccc2)(c2ccccc2)=[S][Li]1[O](CC)CC
• Title of publication: BH3Activation by Phosphorus-Stabilized Geminal Dianions: Synthesis of Ambiphilic Organoborane, DFT Studies, and Catalytic CO2Reduction into Methanol Derivatives
• Authors of publication: Lafage, Mathieu; Pujol, Anthony; Saffon-Merceron, Nathalie; Mézailles, Nicolas
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3030
• a: 15.4208 ± 0.0004 Å
• b: 14.8446 ± 0.0004 Å
• c: 13.1339 ± 0.0004 Å
• α: 90°
• β: 92.9702 ± 0.0015°
• γ: 90°
• Cell volume: 3002.52 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No