Information card for entry 4516666

Structure parameters

• Formula: C56 H46 Cl N5 P2 Ru
• Calculated formula: C56 H46 Cl N5 P2 Ru
• SMILES: Cl[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3ccc(cc3N=C3N1C(=Nc1[n]2ccc(c1)C)c1c3cccc1)C
• 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: 11.8598 ± 0.0002 Å
• b: 13.6537 ± 0.0003 Å
• c: 16.6403 ± 0.0012 Å
• α: 89.614 ± 0.006°
• β: 87.952 ± 0.006°
• γ: 69.915 ± 0.005°
• Cell volume: 2529 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No