Information card for entry 1574485

Structure parameters

• Chemical name: Ag+DTPA
• Formula: C94 H74 Ag B F4 N4 O P2
• Calculated formula: C94 H74 Ag B F4 N4 O P2
• SMILES: [Ag]12([P](c3c4Oc5c(cccc5[P]1(c1ccccc1)c1ccccc1)C(c4ccc3)(C)C)(c1ccccc1)c1ccccc1)[n]1cc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3ccc4cc(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c[n]2c4c13.[B](F)(F)(F)[F-].c1c(cccc1)C
• Title of publication: Achieving dual emission of thermally activated delayed fluorescence and ultralong room-temperature phosphorescence by controlling excited state dynamics through metal coordination
• Authors of publication: Cai, Xian-Bao; Liang, Dong; Zhang, Deng-Chao; Jia, Ji-Hui; Wu, Xiao-Yuan; Lu, Can-Zhong
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 9802 - 9808
• a: 12.9145 ± 0.0002 Å
• b: 15.9498 ± 0.0002 Å
• c: 19.2708 ± 0.0004 Å
• α: 77.098 ± 0.001°
• β: 81.031 ± 0.002°
• γ: 77.688 ± 0.001°
• Cell volume: 3755.75 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0433
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No