Information card for entry 7109078

Structure parameters

• Chemical name: [(Chlorido)(3-(3-methylbut-2-en-1-yl)-1,4-dioxo-kappaO1-1,4-dihydronaphthalen-2-olato-kappaO2) (p-cymene)osmium(II)]
• Formula: C25 H27 Cl O3 Os
• Calculated formula: C25 H27 Cl O3 Os
• SMILES: [Os]123456(Cl)([O]=C7C(O1)=C(C(=O)c1c7cccc1)CC=C(C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)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: 13.4764 ± 0.0004 Å
• b: 8.412 ± 0.0002 Å
• c: 21.0225 ± 0.0005 Å
• α: 90°
• β: 107.986 ± 0.001°
• γ: 90°
• Cell volume: 2266.72 ± 0.1 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: 0.038
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No