Information card for entry 4517185

Structure parameters

• Formula: C28 H32 B Mo P S
• Calculated formula: C28 H32 B Mo P S
• SMILES: [MoH]1234567([S](c8c([P]1(c1ccccc1)c1ccccc1)cccc8)[BH]6[H]7)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Cooperative Molybdenum-Thiolate Reactivity for Transfer Hydrogenation of Nitriles
• Authors of publication: Hou, Shu-Fen; Chen, Jia-Yi; Xue, Minghui; Jia, Mengjing; Zhai, Xiaofang; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 380
• a: 10.8462 ± 0.0002 Å
• b: 16.9076 ± 0.0003 Å
• c: 14.8894 ± 0.0003 Å
• α: 90°
• β: 105.26 ± 0.002°
• γ: 90°
• Cell volume: 2634.19 ± 0.09 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No