Information card for entry 7023158

Structure parameters

• Formula: C43 H31 Ir N2 O2 S2
• Calculated formula: C43 H31 Ir N2 O2 S2
• SMILES: [Ir]123([O]=C(C)C=C(O1)C)([n]1c4c(sc1c1cc(ccc21)c1ccccc1)cccc4)[n]1c2c(sc1c1c3ccc(c1)c1ccccc1)cccc2
• Title of publication: Iridium(III) complexes with enhanced film amorphism as guests for efficient orange solution-processed single-layer PhOLEDs with low efficiency roll-off.
• Authors of publication: Dai, Jun; Zhou, Kaifeng; Li, Ming; Sun, Huiqin; Chen, Yunqing; Su, Shijian; Pu, Xuemei; Huang, Yan; Lu, Zhiyun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 29
• Pages of publication: 10559 - 10571
• a: 17.3091 ± 0.0003 Å
• b: 12.6428 ± 0.0002 Å
• c: 18.537 ± 0.0003 Å
• α: 90°
• β: 95.9796 ± 0.0016°
• γ: 90°
• Cell volume: 4034.48 ± 0.12 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No