Information card for entry 1574116

Structure parameters

• Formula: C73.6 H56 Cu2 I2 O5.12 P4
• Calculated formula: C73.6 H56 Cu2 I2 O5.124 P4
• 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: 13.3073 ± 0.0001 Å
• b: 19.2892 ± 0.0001 Å
• c: 14.7456 ± 0.0002 Å
• α: 90°
• β: 116.688 ± 0.001°
• γ: 90°
• Cell volume: 3381.77 ± 0.06 ų
• Cell temperature: 150 ± 0.11 K
• Ambient diffraction temperature: 150 ± 0.11 K
• Number of distinct elements: 6
• 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: 0.0293
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No