Information card for entry 7039251

Structure parameters

• Formula: C75 H70 Cl14 F12 Ir2 N8 O8 P2 S4
• Calculated formula: C75 H70 Cl14 F12 Ir2 N8 O8 P2 S4
• 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: 18.1495 ± 0.0015 Å
• b: 22.5027 ± 0.0019 Å
• c: 23.189 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9470.7 ± 1.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1539
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No