Information card for entry 1573449

Structure parameters

• Formula: C60 H59 N24 O29.5 Zn9
• Calculated formula: C60 H48 N24 O24 Zn9
• SMILES: c12c3nc4[n]5n3[Zn]367[n]8c(C(=O)O3)cccc8c3nc8[n]9n3[Zn]3%10%11[n]%12c(C(=O)O3)cccc%12c3nc%12[n]%13[Zn]%14([O]%15CC[OH][Zn]%16%15([n]1c(C(=O)O%16)ccc2)n3%13)[n]1c4nc2c3cccc4C(=O)O[Zn]%13%15([n]34)n3c(c4cccc%16C(=O)O[Zn]%17%18([n]4%16)n4c(c%16cccc%19C(=O)O[Zn]%20([n]%16%19)(n12)[O]%14CC[OH]%20)nc%12[n]4[Zn]9([O]%11CC[OH]%10)[O]%17CC[OH]%18)nc8[n]3[Zn]5([O]6CC[OH]7)[O]%13CC[OH]%15
• Title of publication: Evolution from [Zn₉] to a record-high [Zn₅₄] subblock and engineering a hierarchical supramolecular framework for enhanced iodine uptake.
• Authors of publication: Tao, Ye; Dong, Qiubing; Wan, Jingmeng; Huang, Fu-Ping; Duan, Jingui; Zeng, Ming-Hua
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1730 - 1736
• a: 15.31573 ± 0.00019 Å
• b: 15.31573 ± 0.00019 Å
• c: 56.9773 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11574.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No