Information card for entry 4335644

Structure parameters

• Common name: cinoxacinato(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'') ruthenium(II) hexafluorophosphate ethanol solvate
• Chemical name: (1-ethyl-4-oxo-1,4-dihydro-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylato-κ^2^O,O) (dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate ethanol solvate'
• Formula: C22 H33 F6 N2 O7 P Ru S4
• Calculated formula: C22 H33 F6 N2 O7 P Ru S4
• SMILES: [Ru]123([S]4CC[S]1CC[S]2CC4)([S](=O)(C)C)OC(=O)c1nn(CC)c2c(cc4OCOc4c2)c1=[O]3.[P](F)(F)(F)(F)(F)[F-].OCC
• Title of publication: New Uses for Old Drugs: Attempts to Convert Quinolone Antibacterials into Potential Anticancer Agents Containing Ruthenium
• Authors of publication: Jakob Kljun; Ioannis Bratsos; Enzo Alessio; George Psomas; Urška Repnik; Miha Butinar; Boris Turk; Iztok Turel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9039 - 9052
• a: 11.1562 ± 0.0002 Å
• b: 17.8934 ± 0.0004 Å
• c: 15.5908 ± 0.0003 Å
• α: 90°
• β: 102.354 ± 0.0012°
• γ: 90°
• Cell volume: 3040.21 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No