Information card for entry 4315548

Structure parameters

• Formula: C40 H33 F6 N6 O3 P Ru S
• Calculated formula: C40 H33 F6 N6 O3 P Ru S
• SMILES: c1cccc2c3cccc[n]3[Ru]34([n]12)([n]1c2ccccc2ccc1c1ccc2ccccc2[n]31)OC(=O)c1ccccc1[S]4(C)=O.C(#N)C.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Solvent Effects on Isomerization in a Ruthenium Sulfoxide Complex
• Authors of publication: Tod A. Grusenmeyer; Beth Anne McClure; Christopher J. Ziegler; Jeffrey J. Rack
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4466 - 4470
• a: 7.9092 ± 0.0013 Å
• b: 17.075 ± 0.003 Å
• c: 28.341 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3827.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No