Information card for entry 4127568

Structure parameters

• Formula: C20.5 H22 Cl2 F3 N2 Rh
• Calculated formula: C20.5 H22 Cl2 F3 N2 Rh
• SMILES: [Rh]12345(Cl)([n]6n(ccc6)c6cc(ccc16)C(F)(F)F)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C(Cl)Cl
• Title of publication: The Importance of Kinetic and Thermodynamic Control when Assessing Mechanisms of Carboxylate-Assisted C-H Activation.
• Authors of publication: Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8896 - 8906
• a: 14.863 ± 0.007 Å
• b: 15.107 ± 0.007 Å
• c: 19.157 ± 0.008 Å
• α: 90°
• β: 102.896 ± 0.01°
• γ: 90°
• Cell volume: 4193 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1642
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No