Information card for entry 4127562

Structure parameters

• Formula: C21 H27 Cl N3 Rh
• Calculated formula: C21 H27 Cl N3 Rh
• SMILES: [Rh]12345(Cl)([n]6n(ccc6)c6ccc(N(C)C)cc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 13.213 ± 0.002 Å
• b: 22.91 ± 0.004 Å
• c: 7.9438 ± 0.0012 Å
• α: 90°
• β: 125.501 ± 0.002°
• γ: 90°
• Cell volume: 1957.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No