Information card for entry 4106374

Structure parameters

• Formula: C34 H28 Cl F4 Ir N7 O0.5
• Calculated formula: C34 H28 Cl F4 Ir N7 O0.5
• SMILES: [Ir]12(Cl)([n]3nn(cc3c3c1cc(F)cc3F)Cc1ccccc1)([n]1nn(cc1c1c2cc(F)cc1F)Cc1ccccc1)[N]#CC.CCOCC
• Title of publication: Control of the Mutual Arrangement of Cyclometalated Ligands in Cationic Iridium(III) Complexes. Synthesis, Spectroscopy, and Electroluminescence of the Different Isomers
• Authors of publication: Jesús M. Fernández-Hernández; Cheng-Han Yang; Juan I. Beltrán; Vincent Lemaur; Federico Polo; Roland Fröhlich; Jêrôme Cornil; Luisa De Cola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10543 - 10558
• a: 13.0906 ± 0.0003 Å
• b: 25.0294 ± 0.0005 Å
• c: 19.5896 ± 0.0005 Å
• α: 90°
• β: 91.78 ± 0.001°
• γ: 90°
• Cell volume: 6415.4 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.1161
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2538
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No