Information card for entry 1569141

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)N8C9C7N7CN%10C6C5N(CN5C(=O)N6CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(N%18CN%19C(=O)N(CN9C7=O)C7C%19N(C(=O)N7C8)CN7C(=O)N(CN8C(=O)N(CN9C(=O)N(CN%19C(=O)N(CN1C6C45)C%11C%12%19)C%13C%149)C%15C%168)C%17C%187)=[O][U]14(=O)(=O)([O]5[U](=O)(=O)(O1)(OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]15(=O)(=O)(O4)[O]=C(c4ccc(cc4)C[n+]4ccc(cc4)c4ccncc4)O1)[OH2])[OH2])C%10=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)N1C1C%16N%16CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C9C8N(C%20=O)CN8C(=O)N(CN9C(=O)N(CN%20C(=O)N(C2C3%20)CN1C%16=O)C4C59)C6C78)C%10C%11%19)C%12C%13%18)C%14C%15%17
• 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: 50.361 ± 0.012 Å
• b: 17.16 ± 0.004 Å
• c: 36.437 ± 0.013 Å
• α: 90°
• β: 126.564 ± 0.012°
• γ: 90°
• Cell volume: 25291 ± 13 ų
• Cell temperature: 270 K
• Ambient diffraction temperature: 270 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: 0.06
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No