Information card for entry 1574114

Structure parameters

• Formula: C40 H34 Cu I N2 O P2
• Calculated formula: C40 H34 Cu I N2 O P2
• 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: 13.3463 ± 0.0005 Å
• b: 20.206 ± 0.0004 Å
• c: 14.7519 ± 0.0005 Å
• α: 90°
• β: 116.536 ± 0.004°
• γ: 90°
• Cell volume: 3559.1 ± 0.2 ų
• Cell temperature: 150 ± 0.11 K
• Ambient diffraction temperature: 150 ± 0.11 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0967
• 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