Information card for entry 7006857

Structure parameters

• Formula: C61 H31 F36 Ir N4
• Calculated formula: C61 H31 F36 Ir N4
• 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)=c1n(c(cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c3c(cc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.C(CC)CC
• 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: 12.922 ± 0.0013 Å
• b: 15.936 ± 0.0016 Å
• c: 17.7587 ± 0.0018 Å
• α: 67.8845 ± 0.0017°
• β: 72.2741 ± 0.0017°
• γ: 69.862 ± 0.002°
• Cell volume: 3115.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No