Information card for entry 4071924

Structure parameters

• Formula: C47 H50 B N8 O P Ru
• Calculated formula: C47 H50 B N8 O P Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(OC(=NC(=[NH]1)c1ccccc1)c1ccccc1)[n]1n([BH](n4[n]2ccc4)n2[n]3ccc2)ccc1.CCCCCC
• Title of publication: Mechanism of Catalytic Hydration of Nitriles with Hydrotris(pyrazolyl)borato (Tp) Ruthenium Complexes
• Authors of publication: Leung, Chung Wing; Zheng, Wenxu; Zhou, Zhongyuan; Lin, Zhenyang; Lau, Chak Po
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 4957
• a: 9.7128 ± 0.0003 Å
• b: 22.7762 ± 0.0008 Å
• c: 19.922 ± 0.0007 Å
• α: 90°
• β: 94.397 ± 0.001°
• γ: 90°
• Cell volume: 4394.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No