Information card for entry 1546515

Structure parameters

• Formula: C38.5 H36 Cl N3 O3 P2 Ru
• Calculated formula: C38.5 H36 Cl N3 O3 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(Cc3cccc(=O)n13)Cc1cccc(=O)n21)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])[N]#CC.ClCCl
• Title of publication: Phosphine-Pyridonate Ligands Containing Octahedral Ruthenium Complexes : Access to Esters and Formic Acid
• Authors of publication: Sahoo, Apurba Ranjan; Jiang, Fan; Bruneau, Christian; Gangavaram, Sharma; Surisetti, Suresh; Roisnel, Thierry; Dorcet, Vincent; Achard, Mathieu
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 16.1179 ± 0.0019 Å
• b: 16.1688 ± 0.0019 Å
• c: 15.2936 ± 0.0018 Å
• α: 90°
• β: 107.19 ± 0.004°
• γ: 90°
• Cell volume: 3807.6 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No