Information card for entry 7112022

Structure parameters

• Formula: C39 H31 Ir N2 O5 S
• Calculated formula: C39 H31 Ir N2 O5 S
• SMILES: [Ir]123([n]4ccccc4c4c2cc(cc4)S(=O)(=O)c2ccccc2)([n]2ccccc2c2ccc(cc12)Oc1ccccc1)[O]=C(C)C=C(C)O3
• Title of publication: Trifunctional IrIII ppy-type asymmetric phosphorescent emitters with ambipolar features for highly efficient electroluminescent devices
• Authors of publication: Xianbin Xu; Xiaolong Yang; Jingshuang Dang; Guijiang Zhou; Yong Wu; Hua Li; Wai-Yeung Wong
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2473
• a: 9.669 ± 0.002 Å
• b: 12.029 ± 0.003 Å
• c: 14.928 ± 0.004 Å
• α: 81.042 ± 0.004°
• β: 89.413 ± 0.005°
• γ: 89.088 ± 0.004°
• Cell volume: 1714.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No