Information card for entry 4341681

Structure parameters

• Formula: C38 H36 Cl3 N3 O Ru
• Calculated formula: C38 H36 Cl3 N3 O Ru
• SMILES: [Ru]123456(Cl)(Oc7n(nc(C)c7C(=[N]1c1cccc7ccccc17)c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.C(Cl)Cl
• Title of publication: Synthesis, Structure, and Antiproliferative Activity of Ruthenium(II) Arene Complexes with N,O-Chelating Pyrazolone-Based β-Ketoamine Ligands.
• Authors of publication: Pettinari, Riccardo; Marchetti, Fabio; Pettinari, Claudio; Petrini, Agnese; Scopelliti, Rosario; Clavel, Catherine M.; Dyson, Paul J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141120142422003
• a: 14.586 ± 0.005 Å
• b: 9.776 ± 0.003 Å
• c: 23.383 ± 0.006 Å
• α: 90°
• β: 92.56 ± 0.017°
• γ: 90°
• Cell volume: 3330.9 ± 1.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No