Information card for entry 7006859

Structure parameters

• Formula: C42 H15 F27 Ir N3
• Calculated formula: C42 H15 F27 Ir N3
• SMILES: [Ir]123([n]4ccc(cc4c4cc(cc(c14)C(F)(F)F)C(F)(F)F)C(F)(F)F)([n]1ccc(cc1c1cc(cc(c21)C(F)(F)F)C(F)(F)F)C(F)(F)F)[n]1ccc(cc1c1cc(cc(c31)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis, structural characterization and the first electroluminescent properties of tris- and bis-cycloiridiated complexes of sterically hindered electron-poor 2-(3,5-bis(trifluoromethyl)phenyl)-4-trifluoromethylpyridine.
• Authors of publication: Ionkin, Alex S.; Marshall, William J.; Roe, D. Christopher; Wang, Ying
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 20
• Pages of publication: 2468 - 2478
• a: 41.862 ± 0.004 Å
• b: 9.2252 ± 0.0009 Å
• c: 22.004 ± 0.002 Å
• α: 90°
• β: 99.278 ± 0.0018°
• γ: 90°
• Cell volume: 8386.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No