Information card for entry 4127569

Structure parameters

• Formula: C20 H23 Cl3 N3 O2 Rh
• Calculated formula: C20 H23 Cl3 N3 O2 Rh
• SMILES: [Rh]12345(Cl)([n]6n(ccc6)c6cc(N(=O)=O)ccc16)[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: 7.7784 ± 0.0017 Å
• b: 15.378 ± 0.003 Å
• c: 18.919 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2263 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0992
• 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: No
• Has Fobs: No