Information card for entry 4312203

Structure parameters

• Formula: C23 H22 F6 N5 O2 P Ru S2
• Calculated formula: C23 H22 F6 N5 O2 P Ru S2
• SMILES: [Ru]123(S(=O)(=O)C(=[S]1)N(C)C)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Multiple Pathways for the Oxygenation of a Ruthenium(II) Dithiocarbamate Complex: S-Oxygenation and S-Extrusion
• Authors of publication: Szeman Ng; Joseph W. Ziller; Patrick J. Farmer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8301 - 8309
• a: 9.9237 ± 0.0005 Å
• b: 13.1423 ± 0.0007 Å
• c: 14.0897 ± 0.0008 Å
• α: 71.557 ± 0.001°
• β: 87.023 ± 0.001°
• γ: 68.832 ± 0.001°
• Cell volume: 1621.54 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No