Information card for entry 4516668

Structure parameters

• Formula: C57 H49 Cl4 N5 P2 Ru
• Calculated formula: C57 H49 Cl4 N5 P2 Ru
• SMILES: [Ru]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]3c([N]1=C1NC(=Nc2nc(ccc2)C)c2c1cccc2)cccc3C.ClCCl
• Title of publication: Mechanism of N,N,N-Amide Ruthenium(II) Hydride Mediated Acceptorless Alcohol Dehydrogenation: Inner-Sphere β-H Elimination versus Outer-Sphere Bifunctional Metal‒Ligand Cooperativity
• Authors of publication: Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 5468
• a: 21.7779 ± 0.0004 Å
• b: 23.4319 ± 0.0016 Å
• c: 9.6235 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4910.8 ± 0.4 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No