Information card for entry 1569130

Structure parameters

• Formula: C204 H188 N76 O66 U6
• Calculated formula: C204 H188 N76 O66 U6
• SMILES: C12N3CN4C5N6CN2C(=O)N2C1N(CN1C7C8N(CN9C%10C%11N(CN%12C%13C%14N(C(=O)N%13CN%11C(=O)N%10CN8C1=O)CN1C8N(CN%14C%12=O)C(=O)N%10C8N(C1=O)CN1C8C%11N(CN%12C%13C%14N(CN(C5N(C6=O)CN%14C(=O)N%13CN%11C(=O)N8C%10)C4=O)C%12=O)C1=O)C9=O)C(=O)N7C2)C3=O.c1c(ccc(C2=[O][U]34([O]5[U](=O)(OC(=O)c6ccc(cc6)C[n+]6ccc(cc6)c6ccncc6)(O[U]5(=O)([OH2])([O]=C5N6C7C8N5CN5C(=O)N9C%10C5N5C(=O)N%10CN%10C(=O)N%11CN%12C(=O)N%13C%14C%12N(CN%12C(=O)N(C9)C%10C%11%12)C(=O)N%14CN9C%10N(C(N%11CN%12C(=O)N%14C%15C%12N(C(=O)N%15CN%12C(=O)N%15CN%16C(=O)N(C6)C6C%16N(CN%16C(=O)N(C%14)C%12C%15%16)C(=O)N6CN7C(=O)N8C5)CN(C%10%11)C9=O)=[O][U]56(=O)([OH2])([O]7[U](=O)(OC(=O)c8ccc(cc8)C[n+]8ccc(cc8)c8ccncc8)(O5)([O]=C(c5ccc(cc5)C[n+]5ccc(cc5)c5ccncc5)O[U]57(OC(=[O]5)c5ccc(C[n+]7ccc(c8ccncc8)cc7)cc5)(=O)(=O)O6)(=O)[OH2])=O)C%13)(=O)O4)(O2)(=O)[OH2])(OC(=[O]3)c2ccc(C[n+]3ccc(c4ccncc4)cc3)cc2)(=O)=O)c1)C[n+]1ccc(cc1)c1ccncc1
• 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: 50.377 ± 0.007 Å
• b: 17.131 ± 0.002 Å
• c: 36.574 ± 0.008 Å
• α: 90°
• β: 126.572 ± 0.007°
• γ: 90°
• Cell volume: 25349 ± 8 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.051
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No