Information card for entry 7119847

Structure parameters

• Formula: C64 H53 Cl3 N2 O7 P2 Ru
• Calculated formula: C64 H53 Cl3 N2 O7 P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N](=C2C(=[N]1c1ccc(OC)cc1)c1c3c2cccc3ccc1)c1ccc(OC)cc1)C#[O].ClCCl.Cl(=O)(=O)(=O)[O-]
• 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: 11.387 ± 0.003 Å
• b: 23.226 ± 0.006 Å
• c: 20.986 ± 0.006 Å
• α: 90°
• β: 95.277 ± 0.005°
• γ: 90°
• Cell volume: 5527 ± 3 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: 0.0988
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No