Information card for entry 4001834

Structure parameters

• Formula: C45.5 H38 B Cl Cu F4 N3 O P2
• Calculated formula: C45.5 H38 B Cl Cu F4 N3 O P2
• SMILES: F[B](F)(F)[F-].Cc1ccn2[n]1[Cu]1([n]3c2cccc3)[P](c2ccccc2)(c2ccccc2)c2ccccc2Oc2c([P]1(c1ccccc1)c1ccccc1)cccc2.ClCCl
• 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: 9.8109 ± 0.0014 Å
• b: 13.494 ± 0.002 Å
• c: 18.885 ± 0.002 Å
• α: 100.677 ± 0.004°
• β: 94.954 ± 0.006°
• γ: 107.203 ± 0.005°
• Cell volume: 2320.3 ± 0.5 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: 0.0957
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No