Information card for entry 1569128

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(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])[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)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N(C2)C2N%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(CN4C(=O)N3C%17)C1C5%23)C6C7%22)C8C9%21)C%10C%11%20)C%12C%13%19)C%14C%15%18)C%162
• 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: 50.415 ± 0.008 Å
• b: 17.153 ± 0.003 Å
• c: 36.605 ± 0.009 Å
• α: 90°
• β: 126.479 ± 0.01°
• γ: 90°
• Cell volume: 25453 ± 9 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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: 0.0552
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No