Information card for entry 4071510

Structure parameters

• Formula: C37 H35 Cl N5 O P Ru S
• Calculated formula: C37 H35 Cl N5 O P Ru S
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S](=O)(C)C)(Cl)[n]3c(n4[n]2c(cc4C)C)cccc3c2n1c1c(n2)cccc1
• Title of publication: Exceptionally Efficient Unsymmetrical Ruthenium(II) NNN Complex Catalysts Bearing a Pyridyl-Based Pyrazolyl−Imidazolyl Ligand for Transfer Hydrogenation of Ketones
• Authors of publication: Zeng, Fanlong; Yu, Zhengkun
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 2898
• a: 16.3548 ± 0.0012 Å
• b: 11.1683 ± 0.0008 Å
• c: 19.8291 ± 0.0014 Å
• α: 90°
• β: 107.635 ± 0.001°
• γ: 90°
• Cell volume: 3451.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No