Information card for entry 4513819

Structure parameters

• Formula: C21 H29 Cl F6 N3 O2 P3 Ru
• Calculated formula: C21 H29 Cl F6 N3 O2 P3 Ru
• SMILES: [Ru]12([P](C)(C)C)([P](C)(C)C)(Cl)[n]3c(O)cccc3c3[n]1c(ccc3)c1[n]2c(O)ccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.1467 ± 0.0002 Å
• b: 17.3624 ± 0.0004 Å
• c: 12.8848 ± 0.0009 Å
• α: 90°
• β: 90.182 ± 0.006°
• γ: 90°
• Cell volume: 2717.3 ± 0.2 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 8
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No