Information card for entry 4513820

Structure parameters

• Formula: C33 H26 Cl2 N3 O2 P Ru
• Calculated formula: C33 H26 Cl2 N3 O2 P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c(cccc3c3[n]1c(O)ccc3)c1[n]2c(O)ccc1)(Cl)Cl
• Title of publication: Simple Ligand Modifications with Pendent OH Groups Dramatically Impact the Activity and Selectivity of Ruthenium Catalysts for Transfer Hydrogenation: The Importance of Alkali Metals
• Authors of publication: Moore, Cameron M.; Bark, Byongjoo; Szymczak, Nathaniel K.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1981
• a: 11.6136 ± 0.0002 Å
• b: 17.269 ± 0.0003 Å
• c: 14.4146 ± 0.001 Å
• α: 90°
• β: 90.128 ± 0.006°
• γ: 90°
• Cell volume: 2890.9 ± 0.2 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 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: 0.0391
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No