Information card for entry 1574117

Structure parameters

• Formula: C36 H28 Cu I O P2
• Calculated formula: C36 H28 Cu I 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: 13.5886 ± 0.0001 Å
• b: 18.8697 ± 0.0002 Å
• c: 14.651 ± 0.0002 Å
• α: 90°
• β: 117.565 ± 0.001°
• γ: 90°
• Cell volume: 3330.27 ± 0.07 ų
• Cell temperature: 291.6 ± 0.3 K
• Ambient diffraction temperature: 291.6 ± 0.3 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: 0.0267
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No