Information card for entry 4339151

Structure parameters

• Formula: C36 H18 Cl2 F9 Ir N6
• Calculated formula: C36 H18 Cl2 F9 Ir N6
• SMILES: [Ir]123([n]4ccccc4c4n1nc(n4)c1c(F)c(F)c(F)c(F)c1F)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.C(Cl)Cl
• 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: 10.37 ± 0.001 Å
• b: 13.399 ± 0.001 Å
• c: 48.885 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6792.5 ± 0.8 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No