Information card for entry 4516664

Structure parameters

• Formula: C40 H33 F3 N5 O P Ru
• Calculated formula: C40 H33 F3 N5 O P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(OCC(F)(F)F)[n]3c(C)cccc3N=C3N1C(=Nc1[n]2c(ccc1)C)c1c3cccc1
• 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: 9.4999 ± 0.0002 Å
• b: 10.3978 ± 0.0002 Å
• c: 18.4333 ± 0.0013 Å
• α: 79.884 ± 0.006°
• β: 84.512 ± 0.006°
• γ: 68.604 ± 0.005°
• Cell volume: 1667.97 ± 0.14 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No