Information card for entry 7039593

Structure parameters

• Formula: C13.5 H22.5 Cl1.5 F6 N O3 P Ru S4
• Calculated formula: C13.5 H22.5 Cl1.5 F6 N O3 P Ru S4
• SMILES: C(Cl)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].c12ccccn1=[O][Ru]13(O2)([S]2CC[S]1CC[S]3CC2)[S](C)(C)=O
• 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: 28.7623 ± 0.0004 Å
• b: 21.1882 ± 0.0003 Å
• c: 7.7865 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4745.26 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.679
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No