Information card for entry 1569146

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]=C1N3CN5C(=O)N6CN7C(=O)N8C9C7N7CN%10C(=O)N(CN%11C(=O)N%12CN%13C(=O)N%14C%15C%13N(CN1C%12C3%11)C(=O)N%15CN1C(=O)N3CN%11C(=O)N%12CN%13C(=O)N%15CN%16C(=O)N(C8)C8C%16N(CN%16C(N(CN%17C(=O)N(CN%18C(=O)N(C%14)C1C3%18)C%11C%12%17)C%13C%15%16)=[O][U]13(=O)(=O)([O]%11[U](=O)(=O)(O1)(OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]1%11(=O)(=O)(O3)[O]=C(c3ccc(cc3)C[n+]3ccc(cc3)c3ccncc3)O1)[OH2])[OH2])C(=O)N8CN9C7=O)C5C6%10)(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%10C8N8CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N(CN%10C8=O)C8C%20N(CN%10C(=O)N(CN%20C(=O)N(CN%21C(=O)N1C%14C%15%21)C%16C%17%20)C%18C%19%10)C(=O)N8C9)C2C3%13)C4C5%12)C6C7%11
• 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: 50.273 ± 0.003 Å
• b: 17.1706 ± 0.0012 Å
• c: 36.207 ± 0.002 Å
• α: 90°
• β: 126.895 ± 0.002°
• γ: 90°
• Cell volume: 24995 ± 3 ų
• Cell temperature: 280 ± 2 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: 0.1032
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No