Information card for entry 4127105

Structure parameters

• Chemical name: pentamethylcyclopentadienyl-diiodo-1-(4-methoxycarbonylphenyl)- 1-(ethoxycarbonyl)methylidenyl-iridium(iii) dichloromethane solvate
• Formula: C23 H29 Cl2 I2 Ir O4
• Calculated formula: C23 H29 Cl2 I2 Ir O4
• SMILES: C(C(=O)OCC)(c1ccc(cc1)C(=O)OC)=[Ir]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(I)I.C(Cl)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: 7.4952 ± 0.0006 Å
• b: 8.8229 ± 0.0006 Å
• c: 21.5293 ± 0.0016 Å
• α: 80.003 ± 0.001°
• β: 84.28 ± 0.001°
• γ: 79.06 ± 0.001°
• Cell volume: 1373.34 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No