Information card for entry 7228534

Structure parameters

• Formula: C38 H27 F6 Ir N5 P S2
• Calculated formula: C38 H27 F6 Ir N5 P S2
• SMILES: [Ir]123([n]4c(cccc4)c4c2cccc4)([n]2c(cccc2)c2c3cccc2)[n]2c(sc3ccccc23)c2sc3c([n]12)cccc3.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Simple design to achieve red-to-near-infrared emissive cationic Ir(iii) emitters and their use in light emitting electrochemical cells
• Authors of publication: Pal, Amlan K.; Cordes, David B.; Slawin, Alexandra M. Z.; Momblona, Cristina; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.; Zysman-Colman, Eli
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 51
• Pages of publication: 31833
• a: 24.377 ± 0.003 Å
• b: 9.1545 ± 0.001 Å
• c: 15.859 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3539.1 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No