Information card for entry 1569133

Structure parameters

• Formula: C204 H188 N76 O66 U6
• Calculated formula: C204 H188 N76 O66 U6
• SMILES: C12C3N4CN5C6C7N(CN8C9N%10CN7C(=O)N6CN3C(=O)N1CN1C(=O)N3C6C1N(CN2C4=O)C(=O)N6CN1C2C4N(CN6C7N(CN4C(=O)N2C3)C(=O)N2C7N(CN3C(=O)N4C7C3N(C2)C(=O)N7CN2C(=O)N3CN(C9N(CN7C(=O)N(C2C37)C4)C8=O)C%10=O)C6=O)C1=O)C5=O.C1(=[O][U]23(OC(c4ccc(C[n+]5ccc(c6ccncc6)cc5)cc4)=[O][U]4(=O)(OC(=O)c5ccc(cc5)C[n+]5ccc(cc5)c5ccncc5)([O]3[U]([OH2])(=O)(O2)(O4)(=O)[O]=C2N3C4C5N6C(=O)N4CN4C7C8N(C4=O)CN4C9C%10N(CN%11C%12C%13N(C(=O)N%12CN%10C4=O)CN4C(N%10C%12C4N(C(=O)N%12CN4C%12C%14N(C4=O)CN4C%15C%16N(CN%17C%18C(N(CN25)C(=O)N%18CN%16C4=O)N(C%17=O)C6)C(=O)N%15CN%14C(=O)N%12C%10)CN%13C%11=O)=[O][U]24([OH2])(=O)(O[U]56(OC(c%10ccc(C[n+]%11ccc(c%12ccncc%12)cc%11)cc%10)=[O][U](=O)(OC(=O)c%10ccc(cc%10)C[n+]%10ccc(cc%10)c%10ccncc%10)([O]26)(=O)(O4)[OH2])([O]=C(c2ccc(C[n+]4ccc(c6ccncc6)cc4)cc2)O5)(=O)=O)=O)C(=O)N9CN8C(=O)N7C3)(=O)[OH2])(O1)(=O)=O)c1ccc(C[n+]2ccc(c3ccncc3)cc2)cc1
• 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: 50.309 ± 0.009 Å
• b: 17.123 ± 0.003 Å
• c: 36.562 ± 0.009 Å
• α: 90°
• β: 126.516 ± 0.009°
• γ: 90°
• Cell volume: 25313 ± 9 ų
• Cell temperature: 210 K
• Ambient diffraction temperature: 210 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: 0.0531
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No