Information card for entry 1569129

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]=C1N3C5N6C(=O)N7C5N1CN1C5C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(N%14C%15C%13N(C(=O)N%15CN%13C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N(C3)C3C%18N(C(=O)N3C6)CN3C%17C%16N(C3=O)CN3C%15C%13N(C3=O)C%14)CN3C%12C%11N(C3=O)CN3C%10C9N(C3=O)CN8C1=O)=[O][U]13(=O)(=O)([O]6[U](=O)(=O)(O1)(OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]16(=O)(=O)(O3)[O]=C(c3ccc(cc3)C[n+]3ccc(cc3)c3ccncc3)O1)[OH2])[OH2])C(=O)N5C7)(OC(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)=[O]2)[O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O4)[OH2].C1(=O)N2C3C4N1CN1C5C6N(C1=O)CN1C7C8N9CN%10C(=O)N%11CN%12C(=O)N%13C%14C%12N(C(=O)N%14CN%12C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N(C2)C2C%17N(C(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C9=O)CN2C%16C%15N(C2=O)CN2C%14C%12N(C2=O)C%13)CN2C%11C%10N(C2=O)CN8C1=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: 50.174 ± 0.002 Å
• b: 17.1013 ± 0.0007 Å
• c: 36.5414 ± 0.0018 Å
• α: 90°
• β: 126.54 ± 0.001°
• γ: 90°
• Cell volume: 25191.1 ± 1.9 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.063
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No