Information card for entry 7039594

Structure parameters

• Formula: C15 H18 Cl N O2 Ru
• Calculated formula: C15 H18 Cl N O2 Ru
• SMILES: [Ru]123456(Cl)([O]=n7c(O1)cccc7)[cH]1[c]3([cH]2[cH]5[c]6([cH]41)C)C(C)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: 6.3748 ± 0.0001 Å
• b: 15.2882 ± 0.0003 Å
• c: 15.5899 ± 0.0003 Å
• α: 90°
• β: 91.866 ± 0.002°
• γ: 90°
• Cell volume: 1518.57 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No