Information card for entry 4079084

Structure parameters

• Formula: C25 H27 Cl N2 O6 Ru S
• Calculated formula: C25 H27 Cl N2 O6 Ru S
• SMILES: [Ru]123456(Cl)([n]7ccc(OC)cc7c7[n]1ccc(OC)c7)[cH]1[cH]6[cH]5[cH]4[cH]3[cH]21.S(=O)(=O)([O-])c1ccc(cc1)C.O
• Title of publication: Arene Ruthenium Complexes as Versatile Catalysts in Water in both Transfer Hydrogenation of Ketones and Oxidation of Alcohols. Selective Deuterium Labeling ofrac-1-Phenylethanol
• Authors of publication: Aliende, Cristina; Pérez-Manrique, Mercedes; Jalón, Félix A.; Manzano, Blanca R.; Rodr\?íguez, Ana M.; Espino, Gustavo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6106
• a: 10.2994 ± 0.0019 Å
• b: 12.021 ± 0.002 Å
• c: 12.158 ± 0.002 Å
• α: 110.088 ± 0.003°
• β: 106.73 ± 0.003°
• γ: 107.296 ± 0.003°
• Cell volume: 1215.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No