Information card for entry 1569132

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)(O[U]13(=O)(=O)([O]=C(c3ccc(cc3)C[n+]3ccc(cc3)c3ccncc3)O2)[O]=C(c2ccc(cc2)C[n+]2ccc(cc2)c2ccncc2)O1)([OH2])[O]=C1N2CN3C(=O)N4C5C3N3C(=O)N5CN5C(=O)N6CN7C(=O)N8CN9C(=[O][U]%10%11(=O)(=O)([O]%12[U](=O)(=O)(O%10)(OC(=O)c%10ccc(cc%10)C[n+]%10ccc(cc%10)c%10ccncc%10)([O]=C(c%10ccc(cc%10)C[n+]%10ccc(cc%10)c%10ccncc%10)O[U]%10%12(=O)(=O)(O%11)[O]=C(c%11ccc(cc%11)C[n+]%11ccc(cc%11)c%11ccncc%11)O%10)[OH2])[OH2])N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N(C3)C2C%17N1CN1C(=O)N(CN2C(=O)N(CN3C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(C4)C5C6%19)C7C8%18)C9C%10%17)C%11C%123)C%13C%142)C%15C%161)[OH2].C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C%17N%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(C%18)C%15C%14%25)C%13C%12%24)C%11C%10%23)C9C8%22)C7C6%21)C5C4%20)C3C2%19)C%17N1C%16=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: 50.392 ± 0.008 Å
• b: 17.139 ± 0.003 Å
• c: 36.582 ± 0.008 Å
• α: 90°
• β: 126.549 ± 0.008°
• γ: 90°
• Cell volume: 25382 ± 9 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 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: 0.0528
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No