Information card for entry 4343107

Structure parameters

• Formula: C38 H40 Cl4 F16 Ir N6 P S2
• Calculated formula: C38 H40 Cl4 F16 Ir N6 P S2
• SMILES: [Ir]123([n]4n(ccc4)c4c2cc(S(F)(F)(F)(F)F)cc4)([n]2n(ccc2)c2c3cc(S(F)(F)(F)(F)F)cc2)[n]2c(cc(cc2)C(C)(C)C)c2[n]1ccc(c2)C(C)(C)C.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Green Phosphorescence and Electroluminescence of Sulfur Pentafluoride-Functionalized Cationic Iridium(III) Complexes.
• Authors of publication: Shavaleev, Nail M.; Xie, Guohua; Varghese, Shinto; Cordes, David B.; Slawin, Alexandra M. Z.; Momblona, Cristina; Ortí, Enrique; Bolink, Henk J.; Samuel, Ifor D. W.; Zysman-Colman, Eli
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 5907 - 5914
• a: 15.0706 ± 0.0014 Å
• b: 19.1861 ± 0.0013 Å
• c: 17.4644 ± 0.0016 Å
• α: 90°
• β: 102.629 ± 0.002°
• γ: 90°
• Cell volume: 4927.6 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No