Information card for entry 4349001

Structure parameters

• Formula: C79 H64 F10 Ir N2 O P3
• Calculated formula: C79 H64 F10 Ir N2 O P3
• SMILES: [Ir]123([P](c4c5Oc6c([P]1(c1ccccc1)c1ccccc1)cccc6C(c5ccc4)(C)C)(c1ccccc1)c1ccccc1)([n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c2cc(F)cc1F)[n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c3cc(F)cc1F.[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: 11.785 ± 0.002 Å
• b: 16.055 ± 0.003 Å
• c: 20.759 ± 0.004 Å
• α: 104.611 ± 0.004°
• β: 95.053 ± 0.003°
• γ: 104.351 ± 0.004°
• Cell volume: 3634.3 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No