Information card for entry 4127560

Structure parameters

• Formula: C20 H24 Cl Ir N2 O
• Calculated formula: C20 H24 Cl Ir N2 O
• SMILES: [Ir]12345(Cl)([n]6n(ccc6)c6ccc(OC)cc16)[c]1([c]5([c]4([c]3([c]21C)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: 7.685 ± 0.002 Å
• b: 15.605 ± 0.005 Å
• c: 16.223 ± 0.005 Å
• α: 74.967 ± 0.005°
• β: 89.639 ± 0.006°
• γ: 79.799 ± 0.006°
• Cell volume: 1847.6 ± 1 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: 0.0868
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No