Information card for entry 1518789

Structure parameters

• Formula: C76 H60 F6 Ir N4 P
• Calculated formula: C76 H60 F6 Ir N4 P
• SMILES: [Ir]123([n]4c(cccc4)c4c1c(cc(c4)c1ccccc1)c1ccccc1)([n]1c(cccc1c1[n]2cccc1)c1ccccc1)[n]1c(c2c3c(c3ccccc3)cc(c2)c2ccccc2)cccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1C.Cc1ccccc1
• Title of publication: Exceptionally long-lived light-emitting electrochemical cells: multiple intra-cation π-stacking interactions in [Ir(C^N)2(N^N)][PF6] emitters
• Authors of publication: Bünzli, Andreas M.; Constable, Edwin C.; Housecroft, Catherine E.; Prescimone, Alessandro; Zampese, Jennifer A.; Longo, Giulia; Gil-Escrig, Lidón; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 2843
• a: 10.8073 ± 0.0006 Å
• b: 13.5065 ± 0.0008 Å
• c: 20.8777 ± 0.0012 Å
• α: 80.953 ± 0.003°
• β: 86.577 ± 0.003°
• γ: 78.797 ± 0.003°
• Cell volume: 2950.9 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for all reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No