Information card for entry 1569145

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)([OH2])([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(CN5C(=O)N(CN6C(=O)N(CN%20C(N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN1C4=O)C%18C%17%23)C%16C%15%22)C%14C%13%21)C%12C%11%20)=[O][U]14(=O)(=O)([O]%11[U](=O)(=O)(O1)(OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]1%11(=O)(=O)(O4)[O]=C(c4ccc(cc4)C[n+]4ccc(cc4)c4ccncc4)O1)[OH2])[OH2])C%10C96)C8C75)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%17CN%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(CN(C%17=O)C%161)C%15C%14%24)C%13C%12%23)C%11C%10%22)C9C8%21)C7C6%20)C5C4%19)C3C2%18
• 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: 50.33 ± 0.003 Å
• b: 17.1651 ± 0.0012 Å
• c: 36.311 ± 0.002 Å
• α: 90°
• β: 126.842 ± 0.002°
• γ: 90°
• Cell volume: 25105 ± 3 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 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: 0.1021
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No