Information card for entry 4315401

Structure parameters

• Formula: C33 H40 Cl2 N O P Ru
• Calculated formula: C33 H40 Cl2 N O P Ru
• SMILES: [Ru]123456(Cl)([P](c7c([NH]1C)cccc7)(c1ccccc1)c1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C.[Cl-].O1CCCC1
• Title of publication: Coordinatively Diverse ortho-Phosphinoaniline Complexes of Ruthenium and Isolation of a Putative Intermediate in Ketone Transfer Hydrogenation Catalysis
• Authors of publication: Lindsay J. Hounjet; Matthias Bierenstiel; Michael J. Ferguson; Robert McDonald; Martin Cowie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4288 - 4300
• a: 15.6106 ± 0.0013 Å
• b: 11.3767 ± 0.0009 Å
• c: 18.0365 ± 0.0015 Å
• α: 90°
• β: 100.218 ± 0.001°
• γ: 90°
• Cell volume: 3152.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No