Information card for entry 7119849

Structure parameters

• Formula: C62 H47 Cl3 N4 O9 P2 Ru
• Calculated formula: C62 H47 Cl3 N4 O9 P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N](c2ccc(N(=O)=O)cc2)=C2C(=[N]1c1ccc(N(=O)=O)cc1)c1cccc3c1c2ccc3)C#[O].Cl(=O)(=O)(=O)[O-].ClCCl
• Title of publication: Ligand controlled switchable selectivity in ruthenium catalyzed aerobic oxidation of primary amines.
• Authors of publication: Ray, Ritwika; Chandra, Shubhadeep; Yadav, Vishal; Mondal, Prasenjit; Maiti, Debabrata; Lahiri, Goutam Kumar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 28
• Pages of publication: 4006
• a: 11.897 ± 0.002 Å
• b: 13.638 ± 0.003 Å
• c: 20.788 ± 0.004 Å
• α: 100.447 ± 0.001°
• β: 100.464 ± 0.002°
• γ: 113.912 ± 0.002°
• Cell volume: 2907.6 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0488
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No