Information card for entry 1569138

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)[O]=C1N3CN5C(=O)N6C7C5N5CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13C%14C%12N(C(=O)N%14CN%12C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N(C6)C6C%19N(C(=O)N6CN7C5=O)CN5C(=O)N(CN6C(N(CN7C(=O)N(C%12C%147)C%13)C%15C%166)=[O][U]67(=O)(=O)[O]%12[U](=O)(=O)(O6)(OC(=O)c6ccc(cc6)C[n+]6ccc(cc6)c6ccncc6)([O]=C(c6ccc(cc6)C[n+]6ccc(cc6)c6ccncc6)O[U]6%12(=O)(=O)(O7)[O]=C(c7ccc(cc7)C[n+]7ccc(cc7)c7ccncc7)O6)[OH2])C%17C%185)CN5C(=O)N(CN1C9C38)C%10C%115)(OC(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)=[O]2)[O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O4)[OH2].C1(=O)N2C3N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN(C4=O)C3N1CN1C(=O)N(CN3C(=O)N(CN4C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(C2)C5C6%22)C7C8%21)C9C%10%20)C%11C%12%19)C%13C%144)C%15C%163)C%17C%181.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: 49.985 ± 0.008 Å
• b: 17.153 ± 0.003 Å
• c: 35.852 ± 0.009 Å
• α: 90°
• β: 126.717 ± 0.009°
• γ: 90°
• Cell volume: 24641 ± 9 ų
• Cell temperature: 290 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: 0.0446
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No