Information card for entry 4312631

Structure parameters

• Chemical name: trans-[bis(N^1,S^2 2-thiopyrimidinato-1,3)bis (triphenylphosphine)ruthenium(II)] di-oxonium di-chloride
• Formula: C44 H42 Cl2 N4 O2 P2 Ru S2
• Calculated formula: C44 H36 Cl2 N4 O2 P2 Ru S2
• SMILES: c12[n](cccn1)[Ru]1([P](c3ccccc3)(c3ccccc3)c3ccccc3)(S2)([n]2c(nccc2)S1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].O.[Cl-].O
• Title of publication: Study of Ruthenium(II) Complexes with Anticancer Drugs as Ligands. Design of Metal-Based Phototherapeutic Agents
• Authors of publication: Renzo Cini; Gabriella Tamasi; Sandra Defazio; Maddalena Corsini; Piero Zanello; Luigi Messori; Giordana Marcon; Francesca Piccioli; Pierluigi Orioli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8038 - 8052
• a: 15.728 ± 0.001 Å
• b: 12.974 ± 0.001 Å
• c: 21.923 ± 0.005 Å
• α: 90°
• β: 103.41 ± 0.01°
• γ: 90°
• Cell volume: 4351.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No