Information card for entry 4086672

Structure parameters

• Common name: CMP-1035-A
• Formula: C19 H27 Ir O2 S
• Calculated formula: C19 H27 Ir O2 S
• SMILES: [Ir]12345([S](=O)(C)C)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)c1c(OC5)cccc1
• Title of publication: Nondirected C‒H Activation of Arenes with Cp*Ir(III) Acetate Complexes: An Experimental and Computational Study
• Authors of publication: Frasco, Daniel A.; Mukherjee, Sriparna; Sommer, Roger D.; Perry, Cody M.; Lambic, Nikola S.; Abboud, Khalil A.; Jakubikova, Elena; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2435
• a: 9.1162 ± 0.0002 Å
• b: 13.3585 ± 0.0003 Å
• c: 15.0708 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1835.3 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No