Information card for entry 1546514

Structure parameters

• Formula: C37 H34 Cl4 N2 O2 P2 Ru
• Calculated formula: C37 H34 Cl4 N2 O2 P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P](Cc3[n]1c(O)ccc3)(c1ccccc1)c1ccccc1)[P](Cc1[n]2c(O)ccc1)(c1ccccc1)c1ccccc1.C(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: 14.1626 ± 0.0013 Å
• b: 17.2124 ± 0.0019 Å
• c: 15.9415 ± 0.0018 Å
• α: 90°
• β: 110.623 ± 0.003°
• γ: 90°
• Cell volume: 3637.1 ± 0.7 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: 0.0896
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No