Information card for entry 4066577

Structure parameters

• Formula: C37 H47 B Cl5 F4 N2 P Ru S2
• Calculated formula: C37 H47 B Cl5 F4 N2 P Ru S2
• SMILES: [B](F)(F)(F)[F-].[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S](Cc3[n]2c(ccc3)C[S]1C(C)(C)C)C(C)(C)C)(Cl)[N]#CC.ClCCl.ClCCl
• Title of publication: Pyridine-2,6-bis(thioether) (SNS) Complexes of Ruthenium as Catalysts for Transfer Hydrogenation
• Authors of publication: Page, Michael J.; Wagler, Jörg; Messerle, Barbara A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3790
• a: 19.175 ± 0.002 Å
• b: 10.785 ± 0.001 Å
• c: 20.802 ± 0.001 Å
• α: 90°
• β: 94.414 ± 0.005°
• γ: 90°
• Cell volume: 4289.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No