Information card for entry 7043920

Structure parameters

• Formula: C77 H71 Cl6 F5 Ir N5 O6 S2
• Calculated formula: C75.5 H68 Cl3 F5 Ir N5 O6 S2
• Title of publication: Pyridylpyrazole N^N ligands combined with sulfonyl-functionalised cyclometalating ligands for blue-emitting iridium(iii) complexes and solution-processable PhOLEDs
• Authors of publication: Benjamin, Helen; Fox, Mark A.; Batsanov, Andrei S.; Al-Attar, Hameed A.; Li, Chensen; Ren, Zhongjie; Monkman, Andrew P.; Bryce, Martin R.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.2093 ± 0.0009 Å
• b: 18.2151 ± 0.0011 Å
• c: 18.78 ± 0.0011 Å
• α: 67.984 ± 0.002°
• β: 86.202 ± 0.002°
• γ: 69.653 ± 0.002°
• Cell volume: 4213.6 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No