Information card for entry 1518787

Structure parameters

• Formula: C58 H46 F6 Ir N4 O P
• Calculated formula: C58 H46 F6 Ir N4 O P
• SMILES: [Ir]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1c3c(cc(c1)c1ccccc1)c1ccccc1)[n]1ccccc1c1c2c(cc(c1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].OCC
• 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: 13.128 ± 0.0006 Å
• b: 37.8916 ± 0.0017 Å
• c: 10.29 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5118.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No