Information card for entry 4127106

Structure parameters

• Chemical name: 1,5-cyclooctadienyl-chloro-4-methoxyphenyl-methoxycarbonyl- methylidenyl-iridium(i)
• Formula: C18 H22 Cl Ir O3
• Calculated formula: C18 H22 Cl Ir O3
• SMILES: C(C(=O)OC)(c1ccc(cc1)OC)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• Title of publication: Structure and Reactivity of Half-Sandwich Rh(+3) and Ir(+3) Carbene Complexes. Catalytic Metathesis of Azobenzene Derivatives.
• Authors of publication: Tindall, Daniel J.; Werlé, Christophe; Goddard, Richard; Philipps, Petra; Farès, Christophe; Fürstner, Alois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 8.6637 ± 0.0003 Å
• b: 17.1329 ± 0.0015 Å
• c: 11.7442 ± 0.0012 Å
• α: 90°
• β: 98.388 ± 0.004°
• γ: 90°
• Cell volume: 1724.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No