Information card for entry 7706841

Structure parameters

• Formula: C140 H252 N44 O48 U4
• Calculated formula: C84 H108 N24 O32 U4
• SMILES: [U]12345(=O)(=O)OC(=[O]1)C1CCN(c6nc7nc(n6)N6CCC(CC6)C6=[O][U]89%10(=O)(=O)(OC(=[O]8)C8CCN(c%11nc%12N%13CCC(CC%13)C%13=[O][U]%14%15(=O)(=O)([O]=C(O%14)C%14CCN7CC%14)([O]=C(O%15)C7CCN(c%14nc(N%15CCC(C%16=[O][U]%17%18(=O)(=O)([O]=C(O%17)C%17CCN(c%19nc(N%20CCC(CC%20)C(=[O]5)O4)nc(N4CCC(CC4)C(=[O]9)O%10)n%19)CC%17)([O]=C(C4CCN(c(n%12)n%11)CC4)O%18)O%16)CC%15)nc(N4CCC(CC4)C(=[O]2)O3)n%14)CC7)O%13)CC8)O6)CC1
• Title of publication: Controlling the secondary assembly of porous anionic uranyl-organic polyhedra through organic cationic templates.
• Authors of publication: Zeng, Li-Wen; Hu, Kong-Qiu; Huang, Zhi-Wei; Mei, Lei; Kong, Xiang-He; Liu, Kang; Zhang, Xiao-Lin; Zhang, Zhi-Hui; Chai, Zhi-Fang; Shi, Wei-Qun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 4499 - 4503
• a: 22.7224 ± 0.0011 Å
• b: 27.2567 ± 0.0013 Å
• c: 28.5054 ± 0.0014 Å
• α: 90°
• β: 103.334 ± 0.003°
• γ: 90°
• Cell volume: 17178.5 ± 1.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No