Information card for entry 1569142

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)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN1C1C3N3C(=O)N1CN1C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(C3)C5C6%24)C7C8%23)C9C%10%22)C%11C%12%21)=[O][U]35(=O)(=O)([O]6[U](=O)(=O)(O3)(OC(=O)c3ccc(cc3)C[n+]3ccc(cc3)c3ccncc3)([O]=C(c3ccc(cc3)C[n+]3ccc(cc3)c3ccncc3)O[U]36(=O)(=O)(O5)[O]=C(c5ccc(cc5)C[n+]5ccc(cc5)c5ccncc5)O3)[OH2])[OH2])C%13C%14%20)C%15C%16%19)C%17C%181)(OC(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)=[O]2)[O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O4)[OH2].C1(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN1C1N%17CN%18C(=O)N(CN%19C(=O)N(C%13C%14%19)CN%13C(=O)N(CN%14C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN(C%17=O)C21)C3C4%21)C5C6%20)C7C8%19)C9C%10%14)C%11C%12%13)C%15C%16%18
• 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: 50.17 ± 0.003 Å
• b: 17.1438 ± 0.0012 Å
• c: 36.311 ± 0.002 Å
• α: 90°
• β: 126.806 ± 0.002°
• γ: 90°
• Cell volume: 25006 ± 3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.1035
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No