Information card for entry 1516545

Structure parameters

• Formula: C24 H29 Cl3 Ir N S
• Calculated formula: C24 H29 Cl3 Ir N S
• SMILES: [Ir]12345(Cl)([N](=Cc6sccc16)c1cc(cc(c1)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)Cl
• 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: 10.73 ± 0.002 Å
• b: 14.462 ± 0.003 Å
• c: 16.791 ± 0.004 Å
• α: 90°
• β: 104.557 ± 0.003°
• γ: 90°
• Cell volume: 2521.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No