Information card for entry 7109077

Structure parameters

• Chemical name: [(Chlorido)(3-(3-methylbut-2-en-1-yl)-1,4-dioxo-kappaO1-1,4-dihydronaphthalen-2-olato-kappaO2) (p-cymene)ruthenium(II)]
• Formula: C25 H27 Cl O3 Ru
• Calculated formula: C25 H27 Cl O3 Ru
• SMILES: CC(=CCC1C(=O)c2c(C3C=1O[Ru]14567([c]8([cH]1[cH]4[c]5([cH]6[cH]78)C(C)C)C)(Cl)[O]=3)cccc2)C
• Title of publication: Organometallic anticancer complexes of lapachol: metal centre-dependent formation of reactive oxygen species and correlation with cytotoxicity
• Authors of publication: Wolfgang Kandioller; Evelyn Balsano; Samuel M. Meier; Ute Jungwirth; Simone Goschl; Alexander Roller; Michael A. Jakupec; Walter Berger; Bernhard K. Keppler; Christian G. Hartinger
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3348
• a: 12.8956 ± 0.0005 Å
• b: 11.8913 ± 0.0004 Å
• c: 14.2756 ± 0.0005 Å
• α: 90°
• β: 98.501 ± 0.002°
• γ: 90°
• Cell volume: 2165.05 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No