Information card for entry 4071509

Structure parameters

• Formula: C37 H36 Cl2 N5 O P Ru
• Calculated formula: C37 H36 Cl2 N5 O P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)(Cl)[n]3c(n4[n]2c(cc4C)C)cccc3c2[n]1c1c(n2C)cccc1.OC
• 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: 14.5821 ± 0.0012 Å
• b: 15.1108 ± 0.0012 Å
• c: 15.6511 ± 0.0013 Å
• α: 90°
• β: 104.777 ± 0.001°
• γ: 90°
• Cell volume: 3334.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No