Information card for entry 7039596

Structure parameters

• Formula: C15 H18 Cl N O Ru S
• Calculated formula: C15 H18 Cl N O Ru S
• SMILES: [Ru]123456(Cl)(Sc7n(=[O]1)cccc7)[c]1([cH]6[cH]3[c]5(C(C)C)[cH]2[cH]41)C
• Title of publication: Pyrithione-based ruthenium complexes as inhibitors of aldo-keto reductase 1C enzymes and anticancer agents.
• Authors of publication: Kljun, Jakob; Anko, Maja; Traven, Katja; Sinreih, Maša; Pavlič, Renata; Peršič, Špela; Ude, Žiga; Codina, Elisa Esteve; Stojan, Jure; Lanišnik Rižner, Tea; Turel, Iztok
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11791 - 11800
• a: 8.2322 ± 0.0003 Å
• b: 8.5818 ± 0.0003 Å
• c: 12.007 ± 0.0004 Å
• α: 73.95 ± 0.003°
• β: 73.345 ± 0.003°
• γ: 89.785 ± 0.003°
• Cell volume: 778.37 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No