Information card for entry 4071925

Structure parameters

• Formula: C34 H33 B N7 O2 P Ru
• Calculated formula: C34 H33 B N7 O2 P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([OH2])([n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3)NC(=O)c1ccccc1
• 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: 14.216 ± 0.003 Å
• b: 13.421 ± 0.003 Å
• c: 17.806 ± 0.004 Å
• α: 90°
• β: 102.204 ± 0.004°
• γ: 90°
• Cell volume: 3320.5 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2213
• 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