Information card for entry 1569154

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](=O)(=O)(O1)([O]=C1N4CN5C(=O)N6CN7C(=O)N8C9C7N7C(=O)N9CN9C(=O)N%10CN%11C(N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N(CN%20C5C6N(C7)C%20=O)C4C%19N1CN1C(=O)N(CN4C(=O)N(CN5C(=O)N(CN6C(=O)N(CN7C(=O)N(C8)C9C%107)C%11C%126)C%13C%145)C%15C%164)C%17C%181)=[O][U]14(=O)(=O)[O]5[U](=O)(=O)(O1)(OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]15(=O)(=O)(O4)[O]=C(c4ccc(cc4)C[n+]4ccc(cc4)c4ccncc4)O1)[OH2])O[U]13(=O)(=O)(OC(=[O]2)c2ccc(cc2)C[n+]2ccc(cc2)c2ccncc2)[O]=C(c2ccc(cc2)C[n+]2ccc(cc2)c2ccncc2)O1)[OH2].C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9C%10C8N(CN8C(=O)N(CN1C35)C6C78)C(=O)N%10CN1C(=O)N3C5C1N(C(=O)N5CN1C(=O)N5CN6C(=O)N7CN8C(=O)N%10CN%11C(=O)N(C4)C4C%11N(C(=O)N4C2)CN2C(=O)N(CN4C(=O)N(CN%11C(=O)N(C3)C1C5%11)C6C74)C8C%102)C9.O.O
• 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: 50.227 ± 0.003 Å
• b: 17.17 ± 0.0012 Å
• c: 36.146 ± 0.002 Å
• α: 90°
• β: 126.913 ± 0.002°
• γ: 90°
• Cell volume: 24924 ± 3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 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: 0.1038
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No