Information card for entry 4074679

Structure parameters

• Formula: C83 H65 Cl3 F8 O12 P4 Ru2
• Calculated formula: C83 H65 Cl3 F8 O12 P4 Ru2
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([OH2])(OC(=O)C(F)(F)C(F)(F)C(=O)O[Ru]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([OH2])(OC(=O)C(F)(F)C(F)(F)C(=O)O1)C#[O])C#[O].ClC(Cl)Cl
• Title of publication: Dinuclear Ruthenium Complexes Bearing Dicarboxylate and Phosphine Ligands. Acceptorless Catalytic Dehydrogenation of 1-Phenylethanol
• Authors of publication: van Buijtenen, Jeroen; Meuldijk, Jan; Vekemans, Jef A. J. M.; Hulshof, Lumbertus A.; Kooijman, Huub; Spek, Anthony L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 873
• a: 18.779 ± 0.002 Å
• b: 29.478 ± 0.001 Å
• c: 18.7773 ± 0.001 Å
• α: 90°
• β: 118.647 ± 0.01°
• γ: 90°
• Cell volume: 9122.1 ± 1.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0641
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No