Information card for entry 7056713

Structure parameters

• Formula: C29 H31 Cl2 O3 P Ru
• Calculated formula: C29 H31 Cl2 O3 P Ru
• SMILES: [Ru]12345([c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C)([P](c1ccc(cc1)C(=O)O)(c1ccccc1)c1ccccc1)(Cl)Cl.O
• Title of publication: Ruthenium Arene Complexes with Triphenylphosphane Ligands: Cytotoxic Activity Towards Pancreatic Cancer Cells, Interaction with Model Proteins, and Critical Effect of Ethacrynic Acid Substitution
• Authors of publication: Marchetti, Fabio; Biancalana, Lorenzo; Pratesi, Alessandro; Chiellini, Federica; Zacchini, Stefano; Funaioli, Tiziana; Gabbiani, Chiara
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 9.751 ± 0.0003 Å
• b: 16.2442 ± 0.0005 Å
• c: 17.3619 ± 0.0005 Å
• α: 90°
• β: 100.538 ± 0.002°
• γ: 90°
• Cell volume: 2703.69 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No