Information card for entry 7130376

Structure parameters

• Chemical name: 4CZCNPyPzAgP(Ph)2CH3
• Formula: C77 H53 Ag B Cl2 F4 N8 P
• Calculated formula: C77 H53 Ag B Cl2 F4 N8 P
• SMILES: [Ag]1([n]2c(c3[n]1n(c1c(n4c5c(cccc5)c5ccccc45)c(n4c5ccccc5c5ccccc45)c(C#N)c(n4c5ccccc5c5c4cccc5)c1n1c4ccccc4c4c1cccc4)cc3)cccc2)[P](c1ccccc1)(C)c1ccccc1.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Efficiently increasing the radiative rate of TADF material with metal coordination.
• Authors of publication: Cai, Xian-Bao; Liang, Dong; Yang, Mingxue; Wu, Xiao-Yuan; Lu, Can-Zhong; Yu, Rongmin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 13.7 ± 0.0008 Å
• b: 24.3133 ± 0.0011 Å
• c: 19.1731 ± 0.0008 Å
• α: 90°
• β: 93.799 ± 0.005°
• γ: 90°
• Cell volume: 6372.4 ± 0.5 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No