Information card for entry 7039253

Structure parameters

• Formula: C34 H28 F6 Ir N4 O4 P S2
• Calculated formula: C34 H28 F6 Ir N4 O4 P S2
• SMILES: c12c(cccc1S(=O)(=O)C)[Ir]13([n]4ccccc4c4[n]3cccc4)(c3c(c4cccc[n]14)c(S(=O)(=O)C)ccc3)[n]1ccccc21.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Regioisomerism in cationic sulfonyl-substituted [Ir(C^N)2(N^N)](+) complexes: its influence on photophysical properties and LEC performance.
• Authors of publication: Ertl, Cathrin D.; Gil-Escrig, Lidón; Cerdá, Jesús; Pertegás, Antonio; Bolink, Henk J.; Junquera-Hernández, José M; Prescimone, Alessandro; Neuburger, Markus; Constable, Edwin C.; Ortí, Enrique; Housecroft, Catherine E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11668 - 11681
• a: 15.6899 ± 0.0016 Å
• b: 28.163 ± 0.003 Å
• c: 8.4211 ± 0.0009 Å
• α: 90°
• β: 115.797 ± 0.003°
• γ: 90°
• Cell volume: 3350.2 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for all reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No