Information card for entry 1546512

Structure parameters

• Formula: C37 H33 Cl5 N2 O2 P2 Ru
• Calculated formula: C37 H33 Cl5 N2 O2 P2 Ru
• SMILES: [Ru]12([P](Cc3[n]1c(O)ccc3)(Cc1[n]2c(O)ccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 8.8067 ± 0.0003 Å
• b: 13.5906 ± 0.0005 Å
• c: 16.3003 ± 0.0007 Å
• α: 83.2903 ± 0.0015°
• β: 78.3035 ± 0.0015°
• γ: 72.0401 ± 0.0013°
• Cell volume: 1814.26 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No