Information card for entry 7236886

Structure parameters

• Formula: C47 H54.5 F12 Ir N12.5 O5 P2
• Calculated formula: C47 H54.5 F12 Ir N12.5 O5 P2
• Title of publication: Blue-emitting cationic iridium(iii) complexes featuring pyridylpyrimidine ligands and their use in sky-blue electroluminescent devices
• Authors of publication: Henwood, Adam F.; Pal, Amlan K.; Cordes, David B.; Slawin, Alexandra M. Z.; Rees, Thomas W.; Momblona, Cristina; Babaei, Azin; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.; Baranoff, Etienne; Zysman-Colman, Eli
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 37
• Pages of publication: 9638
• a: 28.958 ± 0.011 Å
• b: 13.786 ± 0.006 Å
• c: 30.357 ± 0.009 Å
• α: 90°
• β: 115.07 ± 0.03°
• γ: 90°
• Cell volume: 10977 ± 8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No