Information card for entry 4347200

Structure parameters

• Formula: C38 H24 Cl3 F4 Ir N4 O2 S
• Calculated formula: C38 H24 Cl3 F4 Ir N4 O2 S
• SMILES: [Ir]123(N(S(=O)(=O)c4ccccc4)c4c5[n]1cccc5ccc4)([n]1ccccc1c1c(F)cc(F)cc31)[n]1ccccc1c1c2cc(cc1F)F.ClC(Cl)Cl
• 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: 11.477 ± 0.005 Å
• b: 13.075 ± 0.005 Å
• c: 13.777 ± 0.005 Å
• α: 73.813 ± 0.005°
• β: 71.921 ± 0.005°
• γ: 66.201 ± 0.005°
• Cell volume: 1770 ± 1.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0499
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No