Information card for entry 1516546

Structure parameters

• Formula: C22 H29 Cl Ir N
• Calculated formula: C22 H29 Cl Ir N
• SMILES: [Ir]12345(Cl)([N](=CC=C1c1ccccc1)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
• Authors of publication: Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2340
• a: 12.207 ± 0.005 Å
• b: 25.172 ± 0.011 Å
• c: 13.887 ± 0.006 Å
• α: 90°
• β: 108.18 ± 0.008°
• γ: 90°
• Cell volume: 4054 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No