Information card for entry 1569127

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]=C1N4C5C6N1CN1C(=O)N7CN8C(=O)N9CN%10C(=O)N%11C%12C%10N%10C(=O)N%12CN%12C(=[O][U]%13%14(=O)(=O)([O]%15[U](=O)(=O)(O%13)(OC(=O)c%13ccc(cc%13)C[n+]%13ccc(cc%13)c%13ccncc%13)([O]=C(c%13ccc(cc%13)C[n+]%13ccc(cc%13)c%13ccncc%13)O[U]%13%15(=O)(=O)(O%14)[O]=C(c%14ccc(cc%14)C[n+]%14ccc(cc%14)c%14ccncc%14)O%13)[OH2])[OH2])N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N(CN5C(=O)N6CN5C(=O)N(CN6C(=O)N(C%10)C9C86)C7C15)C1C%18N(C(=O)N1C4)CN1C(=O)N(CN4C(=O)N(CN5C(=O)N(C%11)C%12C%135)C%14C%154)C%16C%171)O[U]13(=O)(=O)([O]=C(O2)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)N9C%10N%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(C2C3%14)CN2C(=O)N3CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N(C%11)C%11C%18N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N1C2C3%20)C%14C%15%19)C%16C%17%18)C(=O)N%11C9)C4C5%13)C6C7%12)C8%10
• 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: 50.442 ± 0.007 Å
• b: 17.173 ± 0.002 Å
• c: 36.609 ± 0.008 Å
• α: 90°
• β: 126.454 ± 0.009°
• γ: 90°
• Cell volume: 25507 ± 8 ų
• Cell temperature: 260 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: 0.0565
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1033
• 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