Information card for entry 4083495

Structure parameters

• Formula: C40 H70 Cl2 O2 Ru2
• Calculated formula: C40 H70 Cl2 O2 Ru2
• SMILES: [Ru]12345([Cl][Ru]6789([Cl]1)[c]1([cH]9[c]8([c]7([c]61C(C)(C)C)CC(C)(C)C)C(C)(C)C)OCC)[c]1([cH]5[c]4([c]3([c]21C(C)(C)C)CC(C)(C)C)C(C)(C)C)OCC
• Title of publication: Importance of the π-Ligand: Remarkable Effect of the Cyclopentadienyl Ring on the Cytotoxicity of Ruthenium PTA Compounds
• Authors of publication: Dutta, Barnali; Scolaro, Claudine; Scopelliti, Rosario; Dyson, Paul J.; Severin, Kay
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1355
• a: 9.6933 ± 0.0019 Å
• b: 12.9082 ± 0.0019 Å
• c: 17.281 ± 0.003 Å
• α: 101.758 ± 0.017°
• β: 99.882 ± 0.018°
• γ: 92.274 ± 0.013°
• Cell volume: 2079.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No