Information card for entry 4079087

Structure parameters

• Formula: C29 H33 Cl N2 O5 Ru S
• Calculated formula: C29 H33 Cl N2 O5 Ru S
• 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.S(=O)(=O)([O-])c1ccc(cc1)C
• 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: 11.661 ± 0.007 Å
• b: 15.563 ± 0.009 Å
• c: 15.802 ± 0.009 Å
• α: 90°
• β: 96.611 ± 0.011°
• γ: 90°
• Cell volume: 2849 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No