Information card for entry 4081908

Structure parameters

• Formula: C20 H18 Ir N3 O4
• Calculated formula: C20 H18 Ir N3 O4
• SMILES: [IrH]12([n]3ccccc3)([n]3ccccc3)[n]3c(C(=O)O1)ccc1cccc(O2)c31.O
• 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: 8.3967 ± 0.0009 Å
• b: 15.3084 ± 0.0017 Å
• c: 14.1731 ± 0.0016 Å
• α: 90°
• β: 90.636 ± 0.001°
• γ: 90°
• Cell volume: 1821.7 ± 0.3 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: 0.0575
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No