Information card for entry 7022257

Structure parameters

• Formula: C49 H44 Cl2 F10 Ir N6 P
• Calculated formula: C49 H44 Cl2 F10 Ir N6 P
• SMILES: [Ir]123([n]4c(c5ccccc5)cc(cc4c4[n]1c(cc(c4)C(C)(C)C)c1ccccc1)C(C)(C)C)([n]1n(ccc1)c1c2cc(F)cc1F)[n]1n(ccc1)c1c3cc(F)cc1F.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Tuning the photophysical properties of cationic iridium(III) complexes containing cyclometallated 1-(2,4-difluorophenyl)-1H-pyrazole through functionalized 2,2'-bipyridine ligands: blue but not blue enough.
• Authors of publication: Baranoff, Etienne; Bolink, Henk J.; Constable, Edwin C.; Delgado, Manuel; Häussinger, Daniel; Housecroft, Catherine E.; Nazeeruddin, Mohammad K.; Neuburger, Markus; Ortí, Enrique; Schneider, Gabriel E.; Tordera, Daniel; Walliser, Roché M; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1073 - 1087
• a: 20.8613 ± 0.0017 Å
• b: 10.0629 ± 0.0005 Å
• c: 25.126 ± 0.002 Å
• α: 90°
• β: 114.381 ± 0.006°
• γ: 90°
• Cell volume: 4804.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1085
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No