Information card for entry 1569151

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)N6C7C5N5C(=O)N7CN7C(=O)N8CN9C(=O)N%10CN%11C(N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N(C5)C3C%19N1CN1C(=O)N(CN3C(=O)N(CN5C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(C6)C7C8%21)C9C%10%20)C%11C%12%19)C%13C%145)C%15C%163)C%17C%181)=[O][U]13(=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)(O3)[O]=C(c3ccc(cc3)C[n+]3ccc(cc3)c3ccncc3)O1)[OH2])[OH2])(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%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(C%17)C%16C%15%24)C%14C%13%23)C%12C%11%22)C%10C9%21)C8C7%20)C6C5%19)C4C3%18)C21
• 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: 50.184 ± 0.003 Å
• b: 17.1664 ± 0.0012 Å
• c: 36.104 ± 0.002 Å
• α: 90°
• β: 126.911 ± 0.002°
• γ: 90°
• Cell volume: 24869 ± 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: 0.1044
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No