Information card for entry 7037502

Structure parameters

• Chemical name: Chlorido{3-(oxo-?O)-6-methyl-2-(p-tolyl)-pyran-4(1H)-thionato-?S}(?6-p-cymene)ruthenium(II)
• Formula: C23 H25 Cl O2 Ru S
• Calculated formula: C23 H25 Cl O2 Ru S
• SMILES: [Ru]123456(Cl)([S]=C7C(=C(OC(=C7)C)c7ccc(cc7)C)O1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
• Title of publication: Cytotoxicity and preliminary mode of action studies of novel 2-aryl-4-thiopyrone-based organometallics.
• Authors of publication: Schmidlehner, Melanie; Flocke, Lea S.; Roller, Alexander; Hejl, Michaela; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 724 - 733
• a: 15.599 ± 0.0004 Å
• b: 17.1726 ± 0.0004 Å
• c: 15.8584 ± 0.0004 Å
• α: 90°
• β: 94.3445 ± 0.001°
• γ: 90°
• Cell volume: 4235.87 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No