Information card for entry 4001833

Structure parameters

• Formula: C44.5 H36 B Cl Cu F4 N3 O P2
• Calculated formula: C44.5 H36 B Cl Cu F4 N3 O P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)[n]1ccccc1n1[n]2ccc1.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Rational Design of Strongly Blue-Emitting Cuprous Complexes with Thermally Activated Delayed Fluorescence and Application in Solution-Processed OLEDs
• Authors of publication: Chen, Xu-Lin; Yu, Rongmin; Zhang, Qi-Kai; Zhou, Liu-Jiang; Wu, Xiao-Yuan; Zhang, Qing; Lu, Can-Zhong
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 3910
• a: 12.8934 ± 0.0003 Å
• b: 15.642 ± 0.0004 Å
• c: 23.0349 ± 0.0005 Å
• α: 109.545 ± 0.002°
• β: 101.108 ± 0.0018°
• γ: 96.454 ± 0.002°
• Cell volume: 4216.64 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No