Information card for entry 4348778

Structure parameters

• Formula: C42 H38 F12 Ir N4 P S2
• Calculated formula: C42 H38 F12 Ir N4 P S2
• SMILES: [Ir]123([n]4c(cccc4)c4c2cc(SC(F)(F)F)cc4)([n]2ccccc2c2c3cc(SC(F)(F)F)cc2)[n]2c(cc(cc2)C(C)(C)C)c2[n]1ccc(c2)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Properties, and Light-Emitting Electrochemical Cell (LEEC) Device Fabrication of Cationic Ir(III) Complexes Bearing Electron-Withdrawing Groups on the Cyclometallating Ligands.
• Authors of publication: Pal, Amlan K.; Cordes, David B.; Slawin, Alexandra M. Z.; Momblona, Cristina; Ortı, Enrique; Samuel, Ifor D. W.; Bolink, Henk J.; Zysman-Colman, Eli
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10361 - 10376
• a: 17.447 ± 0.006 Å
• b: 11.664 ± 0.003 Å
• c: 23.186 ± 0.007 Å
• α: 90°
• β: 90.383 ± 0.007°
• γ: 90°
• Cell volume: 4718 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No