Information card for entry 4069889

Structure parameters

• Chemical name: Chlorido[2-methyl-3-(oxo-kappaO)-pyran-4-(1H)-thionato-kappaS] (hapto^6^-p-cymene)ruthenium(II)
• Formula: C16 H19 Cl O2 Ru S
• Calculated formula: C16 H19 Cl O2 Ru S
• SMILES: [Ru]123456([S]=C7C(=C(OC=C7)C)O1)(Cl)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
• Title of publication: From Pyrone to Thiopyrone Ligands−Rendering Maltol-Derived Ruthenium(II)−Arene Complexes That Are Anticancer Active in Vitro
• Authors of publication: Kandioller, Wolfgang; Hartinger, Christian G.; Nazarov, Alexey A.; Kuznetsov, Maxim L.; John, Roland O.; Bartel, Caroline; Jakupec, Michael A.; Arion, Vladimir B.; Keppler, Bernhard K.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4249
• a: 8.3191 ± 0.0002 Å
• b: 14.8407 ± 0.0004 Å
• c: 12.9576 ± 0.0003 Å
• α: 90°
• β: 99.769 ± 0.001°
• γ: 90°
• Cell volume: 1576.56 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0215
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No