Information card for entry 4081907

Structure parameters

• Formula: C21 H26 Cl4 Ir N O4
• Calculated formula: C21 H26 Cl4 Ir N O4
• SMILES: [Ir]1234([n]5c(C(=O)O1)ccc1cccc(O2)c51)([OH]C)C1CCC[CH]3=[CH]4CC1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Unsaturated Iridium(III) Complexes Supported by a Quinolato‒Carboxylato ONO Pincer-Type Ligand: Synthesis, Reactivity, and Catalytic C‒H Functionalization
• Authors of publication: Nguyen, Duc Hanh; Pérez-Torrente, Jesús J.; Jiménez, M. Victoria; Modrego, F. Javier; Gómez-Bautista, Daniel; Lahoz, Fernando J.; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 6918
• a: 10.095 ± 0.0007 Å
• b: 11.0369 ± 0.0008 Å
• c: 12.0268 ± 0.0009 Å
• α: 98.163 ± 0.001°
• β: 113.81 ± 0.001°
• γ: 100.938 ± 0.001°
• Cell volume: 1167.49 ± 0.15 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: 0.0274
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No