Information card for entry 1569159

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](=O)(=O)(O1)([O]=C1N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN1C1C4N4CN%19C5C6N(CN5C7C8N(CN6C(=O)N(CN7C(N(CN8C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN1C4=O)C%18C%17%21)C%16C%15%20)C%14C%138)C%12C%117)=[O][U]14(=O)(=O)[O]7[U](=O)(=O)(O1)(OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]17(=O)(=O)(O4)[O]=C(c4ccc(cc4)C[n+]4ccc(cc4)c4ccncc4)O1)[OH2])C%10C96)C5=O)C%19=O)O[U]13(=O)(=O)(OC(=[O]2)c2ccc(cc2)C[n+]2ccc(cc2)c2ccncc2)[O]=C(c2ccc(cc2)C[n+]2ccc(cc2)c2ccncc2)O1)[OH2].C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N1C1N%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(C2C3%24)C%17)C4C5%23)C6C7%22)C8C9%21)C%10C%11%20)C%12C%13%19)C%14C%15%18)C%161.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: 50.161 ± 0.003 Å
• b: 17.165 ± 0.0012 Å
• c: 36.082 ± 0.002 Å
• α: 90°
• β: 126.907 ± 0.002°
• γ: 90°
• Cell volume: 24842 ± 3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 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: 0.1068
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No