Information card for entry 4347201

Structure parameters

• Formula: C38 H25 F4 Ir N4 O3 S
• Calculated formula: C38 H25 F4 Ir N4 O3 S
• SMILES: [Ir]123(N(S(=O)(=O)c4ccc(OC)cc4)c4c5[n]2cccc5ccc4)([n]2ccccc2c2c1cc(F)cc2F)c1c(c(F)cc(F)c1)c1[n]3cccc1
• Title of publication: Design and Synthesis of Heteroleptic Cyclometalated Iridium(III) Complexes Containing Quinoline-Type Ligands that Exhibit Dual Phosphorescence.
• Authors of publication: Kumar, Sarvendra; Hisamatsu, Yosuke; Tamaki, Yusuke; Ishitani, Osamu; Aoki, Shin
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 3829 - 3843
• a: 10.355 ± 0.005 Å
• b: 11.129 ± 0.005 Å
• c: 16.199 ± 0.005 Å
• α: 85.02 ± 0.005°
• β: 77.98 ± 0.005°
• γ: 84.218 ± 0.005°
• Cell volume: 1812.4 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No