Information card for entry 4514444

Structure parameters

• Formula: C56 H49 B Cl3 Ir N2 O6 S2
• Calculated formula: C56 H49 B Cl3 Ir N2 O6 S2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1ccc4ccccc4c1c1cc4S(=O)(=O)c5ccccc5S(=O)(=O)c4cc21)[n]1c(c2c3cccc2)ccc(c1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClC(Cl)Cl
• Title of publication: Highly Efficient Deep-Red Organic Light-Emitting Devices Based on Asymmetric Iridium(III) Complexes with the Thianthrene 5,5,10,10-Tetraoxide Moiety.
• Authors of publication: Sun, Yuanhui; Yang, Xiaolong; Feng, Zhao; Liu, Boao; Zhong, Daokun; Zhang, Junjie; Zhou, Guijiang; Wu, Zhaoxin
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 26152 - 26164
• a: 17.1954 ± 0.0005 Å
• b: 11.6728 ± 0.0003 Å
• c: 25.8504 ± 0.0009 Å
• α: 90°
• β: 96.112 ± 0.003°
• γ: 90°
• Cell volume: 5159.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 8
• 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: 0.1154
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No