Information card for entry 1546513

Structure parameters

• Formula: C35 H40 Cl2 N2 O3 P2 Ru
• Calculated formula: C35 H40 Cl2 N2 O3 P2 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](Cc3[n]1c(O)ccc3)(Cc1[n]2c(O)ccc1)C(C)(C)C.CO.[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: 13.1524 ± 0.0005 Å
• b: 14.2669 ± 0.0006 Å
• c: 18.7481 ± 0.0008 Å
• α: 90°
• β: 104.965 ± 0.002°
• γ: 90°
• Cell volume: 3398.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No