Information card for entry 4079086

Structure parameters

• Formula: C22 H26 Cl F6 N2 O2 P Ru
• Calculated formula: C22 H26 Cl F6 N2 O2 P Ru
• SMILES: [Ru]123456(Cl)([n]7ccc(OC)cc7c7[n]1ccc(OC)c7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.4049 ± 0.0017 Å
• b: 10.63 ± 0.002 Å
• c: 14.887 ± 0.003 Å
• α: 102.336 ± 0.003°
• β: 90.605 ± 0.003°
• γ: 109.219 ± 0.003°
• Cell volume: 1222.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No