Information card for entry 1516544

Structure parameters

• Formula: C18 H25 Cl Ir N S
• Calculated formula: C18 H25 Cl Ir N S
• SMILES: [Ir]12345(Cl)([N](=Cc6sccc16)C(C)C)[c]1([c]5([c]4([c]3([c]21C)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: 7.6461 ± 0.0017 Å
• b: 8.621 ± 0.002 Å
• c: 27.688 ± 0.006 Å
• α: 90°
• β: 92.184 ± 0.004°
• γ: 90°
• Cell volume: 1823.8 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No