Information card for entry 4516669

Structure parameters

• Formula: C97 H81 N10 P2 Ru2
• Calculated formula: C97 H81 N10 P2 Ru2
• 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: 13.7897 ± 0.0003 Å
• b: 15.8415 ± 0.0003 Å
• c: 19.6154 ± 0.0014 Å
• α: 71.991 ± 0.005°
• β: 73.73 ± 0.005°
• γ: 81.086 ± 0.006°
• Cell volume: 3900.9 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No