Information card for entry 1551197

Structure parameters

• Formula: C20 H20 Cl F3 N2 Ru
• Calculated formula: C20 H20 Cl F3 N2 Ru
• Title of publication: Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
• Authors of publication: Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
• Journal of publication: Faraday Discussions
• Year of publication: 2019
• a: 7.9136 ± 0.0017 Å
• b: 10.349 ± 0.002 Å
• c: 11.554 ± 0.003 Å
• α: 96.208 ± 0.004°
• β: 95.953 ± 0.004°
• γ: 91.935 ± 0.004°
• Cell volume: 934.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No