Information card for entry 4001835

Structure parameters

• Formula: C45 H34 B Cu F7 N3 O P2
• Calculated formula: C45 H34 B Cu F7 N3 O P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)[n]1c(n3[n]2c(C(F)(F)F)cc3)cccc1.[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: 9.846 ± 0.003 Å
• b: 13.394 ± 0.005 Å
• c: 17.194 ± 0.005 Å
• α: 95.74 ± 0.014°
• β: 90.447 ± 0.015°
• γ: 109.394 ± 0.015°
• Cell volume: 2126.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.3435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No