Information card for entry 7022256

Structure parameters

• Formula: C37 H22 Cl4 F8 Ir2 N8
• Calculated formula: C37 H22 Cl4 F8 Ir2 N8
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1n(ccc1)c1c4cc(F)cc1F)[n]1n(ccc1)c1c5cc(F)cc1F)([n]1n(ccc1)c1c2cc(F)cc1F)[n]1n(ccc1)c1c3cc(F)cc1F.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: 10.753 ± 0.003 Å
• b: 12.323 ± 0.004 Å
• c: 16.058 ± 0.004 Å
• α: 80.37 ± 0.02°
• β: 84.7 ± 0.019°
• γ: 65.47 ± 0.02°
• Cell volume: 1907.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No