Information card for entry 1516543

Structure parameters

• Formula: C19 H28 Cl Ir N2
• Calculated formula: C19 H28 Cl Ir N2
• SMILES: [Ir]12345(Cl)([N](=Cc6n(C)ccc16)C(C)C)[c]1([c]5(C)[c]4(C)[c]3([c]21C)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: 14.111 ± 0.003 Å
• b: 17.412 ± 0.003 Å
• c: 15.429 ± 0.003 Å
• α: 90°
• β: 90.833 ± 0.004°
• γ: 90°
• Cell volume: 3790.5 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No