Information card for entry 4078789

Structure parameters

• Common name: [Chlorido(η^6^-p-cymene)(thionalidixicato-κ^2^S,O)ruthenium(II)]
• Chemical name: [Chlorido(η^6^-p-ispropyltoluene)(1-ethyl-7-methyl-4-thioxo-1,4-dihydro- 1,8-naphthyridine-3-carboxylato-κ^2^S,O)ruthenium(II)]
• Formula: C22 H25 Cl N2 O2 Ru S
• Calculated formula: C22 H25 Cl N2 O2 Ru S
• SMILES: [Ru]123456(Cl)([S]=c7c(cn(CC)c8nc(ccc78)C)C(=O)O1)[cH]1[cH]4[c]6([cH]2[cH]3[c]51C)C(C)C
• Title of publication: Synthesis and Biological Evaluation of the Thionated Antibacterial Agent Nalidixic Acid and Its Organoruthenium(II) Complex
• Authors of publication: Hudej, Rosana; Kljun, Jakob; Kandioller, Wolfgang; Repnik, Urška; Turk, Boris; Hartinger, Christian G.; Keppler, Bernhard K.; Miklavčič, Damijan; Turel, Iztok
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5867
• a: 12.2776 ± 0.0004 Å
• b: 13.2829 ± 0.0006 Å
• c: 12.8789 ± 0.0005 Å
• α: 90°
• β: 90.893 ± 0.002°
• γ: 90°
• Cell volume: 2100.06 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No