Information card for entry 1518788

Structure parameters

• Formula: C44 H32 F6 Ir N4 P
• Calculated formula: C44 H32 F6 Ir N4 P
• SMILES: [Ir]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1c2ccc(c1)c1ccccc1)[n]1ccccc1c1c3ccc(c1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 15.0877 ± 0.001 Å
• b: 13.1747 ± 0.0009 Å
• c: 18.093 ± 0.0012 Å
• α: 90°
• β: 96.094 ± 0.002°
• γ: 90°
• Cell volume: 3576.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0199
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No