Information card for entry 1569140

Structure parameters

• Formula: C204 H188 N76 O66 U6
• Calculated formula: C204 H188 N76 O66 U6
• SMILES: C(=O)(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]12(=O)(=O)([O]3[U]4(=O)(=O)(O[U]3(=O)(=O)(O1)([OH2])[O]=C1N3C5C6N1CN1C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C%19C(N%20CN5C(=O)N6CN5C(=O)N(CN6C(=O)N(C9C86)CN6C(=O)N(CN8C(N(CN9C(=O)N(CN%21C(=O)N(CN%19C%20=O)C%17C%16%21)C%15C%149)C%13C%128)=[O][U]89(=O)(=O)([O]%12[U](=O)(=O)(O8)(OC(=O)c8ccc(cc8)C[n+]8ccc(cc8)c8ccncc8)([O]=C(c8ccc(cc8)C[n+]8ccc(cc8)c8ccncc8)O[U]8%12(=O)(=O)(O9)[O]=C(c9ccc(cc9)C[n+]9ccc(cc9)c9ccncc9)O8)[OH2])[OH2])C%11C%106)C7C15)N(C3)C%18=O)(OC(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)=[O]2)[O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O4)[OH2].C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9C%10N%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN%21C(=O)N(C%11)C%11C%21N(C(=O)N%11C9)CN9C(=O)N(CN%11C(=O)N(CN%21C(=O)N1C%15C%16%21)C%17C%18%11)C%19C%209)C2C3%14)C4C5%13)C6C7%12)C8%10
• Title of publication: Colossal negative thermal expansion in a cucurbit[8]uril-enabled uranyl-organic polythreading framework <i>via</i> thermally induced relaxation.
• Authors of publication: Jin, Qiu-Yan; Liang, Yuan-Yuan; Zhang, Zhi-Hui; Meng, Liao; Geng, Jun-Shan; Hu, Kong-Qiu; Yu, Ji-Pan; Chai, Zhi-Fang; Mei, Lei; Shi, Wei-Qun
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6330 - 6340
• a: 50.132 ± 0.007 Å
• b: 17.158 ± 0.003 Å
• c: 36.049 ± 0.008 Å
• α: 90°
• β: 126.771 ± 0.007°
• γ: 90°
• Cell volume: 24839 ± 8 ų
• Cell temperature: 280 K
• Ambient diffraction temperature: 280 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No