Information card for entry 4341679

Structure parameters

• Formula: C39 H36 Cl N3 O Ru
• Calculated formula: C39 H36 Cl N3 O Ru
• SMILES: [Ru]123456([N](=C(c7c(n(nc7C)c7ccccc7)O1)c1ccc(cc1)c1ccccc1)c1ccccc1)(Cl)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
• 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: 12.577 ± 0.0004 Å
• b: 21.8748 ± 0.0004 Å
• c: 12.8619 ± 0.0004 Å
• α: 90°
• β: 111.999 ± 0.004°
• γ: 90°
• Cell volume: 3280.92 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No