Information card for entry 1574115

Structure parameters

• Formula: C72 H56 Cu2 I2 O2 P4
• Calculated formula: C72 H56 Cu2 I2 O2 P4
• SMILES: [I]1[Cu]2([P](c3ccccc3)(c3ccccc4Oc4c([P]2(c2ccccc2)c2ccccc2)cccc3)c2ccccc2)[I][Cu]21[P](c1ccccc1Oc1c(cccc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: CO2-enhanced TADF of an ultra-stable Cu(i) cluster via guest–host π–π interaction
• Authors of publication: Zhang, Hong-Jin; Chen, Zong-Ren; Xu, Ji-Tong; Ye, Jia-Wen; Chen, Ling; Chen, Xiao-Ming
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6872 - 6878
• a: 13.4634 ± 0.0008 Å
• b: 18.73432 ± 0.00017 Å
• c: 23.9159 ± 0.0015 Å
• α: 90°
• β: 147.569 ± 0.016°
• γ: 90°
• Cell volume: 3235 ± 1.4 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No