Information card for entry 4516697

Structure parameters

• Formula: C168 H156 Cl4 N20 P4 Ru4
• Calculated formula: C168 H156 Cl4 N20 P4 Ru4
• Title of publication: The Mechanism of Acceptorless Amine Double Dehydrogenation byN,N,N-Amide Ruthenium(II) Hydrides: A Combined Experimental and Computational Study
• Authors of publication: Hale, Lillian V. A.; Malakar, Tanmay; Tseng, Kuei-Nin T.; Zimmerman, Paul M.; Paul, Ankan; Szymczak, Nathaniel K.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4799
• a: 19.0698 ± 0.0004 Å
• b: 19.0698 ± 0.0004 Å
• c: 9.8294 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3574.5 ± 0.3 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 6
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No