Information card for entry 4086673

Structure parameters

• Common name: CMP-1035-B
• Formula: C19 H26 Ir N O2 S
• Calculated formula: C19 H26 Ir N O2 S
• SMILES: [Ir]12345([S](=O)(C)C)(NC(=O)c6c5cccc6)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• 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: 8.7906 ± 0.0002 Å
• b: 9.2091 ± 0.0002 Å
• c: 11.8914 ± 0.0003 Å
• α: 83.178 ± 0.001°
• β: 83.27 ± 0.001°
• γ: 74.448 ± 0.001°
• Cell volume: 917.17 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections included in the refinement: 0.0309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No