Information card for entry 4347199

Structure parameters

• Formula: C38 H28 Cl3 Ir N4 O2 S
• Calculated formula: C38 H28 Cl3 Ir N4 O2 S
• SMILES: [Ir]123(N(S(=O)(=O)c4ccccc4)c4cccc5ccc[n]2c45)([n]2ccccc2c2c1cccc2)[n]1c(cccc1)c1ccccc31.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: 19.194 ± 0.005 Å
• b: 9.115 ± 0.005 Å
• c: 19.709 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.926 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3374 ± 2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No