Information card for entry 4348998

Structure parameters

• Formula: C58.5 H45 Cl F6 Ir N3 O1.5 P3
• Calculated formula: C58.5 H44 Cl F6 Ir N3 O1.5 P3
• SMILES: [Ir]123([P](c4c5Oc6c([P]1(c1ccccc1)c1ccccc1)cccc6Nc5ccc4)(c1ccccc1)c1ccccc1)([n]1c(cccc1)c1c2cccc1)[n]1c(cccc1)c1c3cccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-].O
• 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: 16.774 ± 0.003 Å
• b: 17.277 ± 0.003 Å
• c: 17.99 ± 0.003 Å
• α: 96.957 ± 0.005°
• β: 96.536 ± 0.005°
• γ: 90.204 ± 0.005°
• Cell volume: 5140.8 ± 1.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No