Information card for entry 4106371

Structure parameters

• Formula: C36 H29 Cl F4 Ir N9
• Calculated formula: C36 H29 Cl F4 Ir N9
• SMILES: [Ir]12(Cl)([N]#CC)([n]3nn(cc3c3c(F)cc(F)cc13)Cc1ccccc1)[n]1nn(cc1c1c(F)cc(F)cc21)Cc1ccccc1.N#CC.N#CC
• 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: 11.0372 ± 0.0003 Å
• b: 12.6438 ± 0.0004 Å
• c: 12.8273 ± 0.0005 Å
• α: 84.336 ± 0.002°
• β: 84.36 ± 0.001°
• γ: 89.064 ± 0.003°
• Cell volume: 1772.67 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2568
• Weighted residual factors for all reflections included in the refinement: 0.2625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No