Information card for entry 7028295

Structure parameters

• Formula: C34 H24 F6 Ir N4 P S2
• Calculated formula: C34 H24 F6 Ir N4 P S2
• SMILES: [Ir]123([n]4ccccc4c4[n]1c(ccc4)c1ccccc1)([n]1ccccc1c1c2ccs1)[n]1ccccc1c1c3ccs1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Thienylpyridine-based cyclometallated iridium(III) complexes and their use in solid state light-emitting electrochemical cells.
• Authors of publication: Bünzli, Andreas M; Bolink, Henk J.; Constable, Edwin C.; Housecroft, Catherine E.; Junquera-Hernández, José M; Neuburger, Markus; Ortí, Enrique; Pertegás, Antonio; Serrano-Pérez, Juan J; Tordera, Daniel; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 738 - 750
• a: 9.628 ± 0.0008 Å
• b: 12.2606 ± 0.001 Å
• c: 13.9602 ± 0.0012 Å
• α: 94.621 ± 0.004°
• β: 103.208 ± 0.004°
• γ: 95.953 ± 0.004°
• Cell volume: 1586.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No