Information card for entry 4348464

Structure parameters

• Formula: C45 H34 Cl6 F4 Ir N3 O6 S2
• Calculated formula: C45 H34 Cl6 F4 Ir N3 O6 S2
• Title of publication: Sulfonyl-Substituted Heteroleptic Cyclometalated Iridium(III) Complexes as Blue Emitters for Solution-Processable Phosphorescent Organic Light-Emitting Diodes.
• Authors of publication: Benjamin, Helen; Zheng, Yonghao; Batsanov, Andrei S.; Fox, Mark A.; Al-Attar, Hameed A; Monkman, Andrew P.; Bryce, Martin R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8612 - 8627
• a: 11.46263 ± 0.00011 Å
• b: 14.29072 ± 0.00018 Å
• c: 15.965 ± 0.0002 Å
• α: 65.7876 ± 0.0012°
• β: 84.0866 ± 0.0009°
• γ: 86.4923 ± 0.001°
• Cell volume: 2371.95 ± 0.05 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: 0.0409
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No