Information card for entry 4348465

Structure parameters

• Formula: C30 H20 F4 Ir N3 O6 S2
• Calculated formula: C30 H20 F4 Ir N3 O6 S2
• SMILES: [Ir]123(OC(=O)c4[n]1cccc4)([n]1c(c4c2cc(F)c(S(=O)(=O)C)c4F)cccc1)[n]1c(c2c3cc(F)c(S(=O)(=O)C)c2F)cccc1
• 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: 11.0019 ± 0.0008 Å
• b: 28.092 ± 0.003 Å
• c: 10.2244 ± 0.0009 Å
• α: 90°
• β: 113.559 ± 0.009°
• γ: 90°
• Cell volume: 2896.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No