Information card for entry 4348996

Structure parameters

• Formula: C59 H46 Cl2 F6 Ir N2 O P3
• Calculated formula: C59 H46 Cl2 F6 Ir N2 O P3
• SMILES: [Ir]123([P](c4c(Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5)cccc4)(c1ccccc1)c1ccccc1)([n]1c(cccc1)c1c2cccc1)[n]1c(cccc1)c1c3cccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Enhancing the photoluminescence quantum yields of blue-emitting cationic iridium(iii) complexes bearing bisphosphine ligands
• Authors of publication: Rota Martir, Diego; Bansal, Ashu K.; Di Mascio, Vincent; Cordes, David B.; Henwood, Adam F.; Slawin, Alexandra M. Z.; Kamer, Paul C. J.; Martínez-Sarti, Laura; Pertegás, Antonio; Bolink, Henk J.; Samuel, Ifor D. W.; Zysman-Colman, Eli
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 218
• a: 11.74 ± 0.003 Å
• b: 14.327 ± 0.004 Å
• c: 30.631 ± 0.009 Å
• α: 90°
• β: 92.884 ± 0.007°
• γ: 90°
• Cell volume: 5146 ± 2 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: 0.209
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No