Information card for entry 4339152

Structure parameters

• Formula: C42 H27 F6 Ir N6
• Calculated formula: C42 H27 F6 Ir N6
• SMILES: [Ir]123([n]4ccccc4c4n1nc(n4)c1c(F)cccc1F)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.c1ccccc1C
• Title of publication: Blue-emitting iridium complexes with substituted 1,2,4-triazole ligands: synthesis, photophysics, and devices.
• Authors of publication: Orselli, Enrico; Kottas, Gregg S.; Konradsson, Asgeir E.; Coppo, Paolo; Fröhlich, Roland; de Cola, Luisa; van Dijken, Addy; Büchel, Michael; Börner, Herbert
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 11082 - 11093
• a: 9.424 ± 0.001 Å
• b: 20.573 ± 0.001 Å
• c: 18.276 ± 0.001 Å
• α: 90°
• β: 90.89 ± 0.01°
• γ: 90°
• Cell volume: 3542.9 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No