Information card for entry 4335643

Structure parameters

• Common name: nalidixicato(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate trihydrate
• Chemical name: 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylato-κ^2^O,O)(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate trihydrate
• Formula: C20 H35 F6 N2 O7 P Ru S4
• Calculated formula: C20 H35 F6 N2 O7 P Ru S4
• SMILES: [Ru]123([S](=O)(C)C)([S]4CC[S]2CC[S]1CC4)OC(=O)c1cn(c2nc(C)ccc2c1=[O]3)CC.[P](F)(F)(F)(F)(F)[F-].O.O.O
• 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: 8.223 ± 0.0002 Å
• b: 9.0751 ± 0.0002 Å
• c: 40.322 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3009.01 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 c a
• Hall space group symbol: P -2ac 2a
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No