Information card for entry 7247275

Structure parameters

• Formula: C46 H36 Cu F3 N6 O3 P2 S
• Calculated formula: C46 H36 Cu F3 N6 O3 P2 S
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)CN(C[P]1(c1ccccc1)c1ccccc1)c1ncccc1)[n]1c3c(c4nccnc4c4ccc[n]2c34)ccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: One-dimensional infinite chain Ag(i) complex with high quantum yield and TADF property: prepared by metal ion adjustment
• Authors of publication: Sun, Zhen-Zhou; Hu, Fu-Zhen; Gao, Cheng-Jie; Mou, Wen-Long; Wang, Guo; Zhu, Ning; Pan, Xun; Li, Zhong-Feng; Han, Hong-Liang; Fu, Hongbing; Xin, Xiu-Lan; Dai, Lixiong; Jin, Qiong-Hua; Qiu, Qi-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 38
• Pages of publication: 5405 - 5412
• a: 19.06366 ± 0.0001 Å
• b: 9.17342 ± 0.00006 Å
• c: 24.46359 ± 0.00014 Å
• α: 90°
• β: 96.298 ± 0.0005°
• γ: 90°
• Cell volume: 4252.35 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No