Information card for entry 1569156

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)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(C%17C%181)CN1C(=O)N(CN%17C(=O)N(CN%18C(N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(C3)C5C6%21)C7C8%20)C9C%10%19)C%11C%12%18)=[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])C%13C%14%17)C%15C%161)(OC(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)=[O]2)[O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O4)[OH2].C1(=O)N2C3C4N1CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9C%10C8N8CN%11C7C6N(CN6C(=O)N(CN4C(=O)N3CN3C(=O)N4CN7C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N(CN%10C8=O)C8C%15N(CN%10C(=O)N(CN%15C(=O)N(CN%16C(=O)N(C2)C3C4%16)C7C%12%15)C%13C%14%10)C(=O)N8C9)C1C56)C%11=O.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: 50.073 ± 0.003 Å
• b: 17.1624 ± 0.0012 Å
• c: 35.989 ± 0.002 Å
• α: 90°
• β: 126.86 ± 0.002°
• γ: 90°
• Cell volume: 24746 ± 3 ų
• Cell temperature: 310 ± 2 K
• Ambient diffraction temperature: 310 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: 0.112
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No