Information card for entry 4079083

Structure parameters

• Formula: C18 H18 Cl2 N2 O2 Ru
• Calculated formula: C18 H18 Cl2 N2 O2 Ru
• SMILES: [Ru]123456(Cl)([n]7ccc(OC)cc7c7[n]1ccc(OC)c7)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61.[Cl-]
• 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: 25.049 ± 0.008 Å
• b: 7.694 ± 0.002 Å
• c: 21.812 ± 0.007 Å
• α: 90°
• β: 95.872 ± 0.005°
• γ: 90°
• Cell volume: 4182 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No