Information card for entry 1569131

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]=C1N3C5C6N1CN1C(=O)N7CN8C(=O)N9CN%10C(=O)N%11C%12C%10N%10CN%13C9C8N(CN8C7C1N(CN6C(=O)N5CN1C(=O)N5CN6C(=O)N7CN9C(=O)N%14CN%15C(=[O][U]%16%17(=O)(=O)([O]%18[U](=O)(=O)(O%16)(OC(=O)c%16ccc(cc%16)C[n+]%16ccc(cc%16)c%16ccncc%16)([O]=C(c%16ccc(cc%16)C[n+]%16ccc(cc%16)c%16ccncc%16)O[U]%16%18(=O)(=O)(O%17)[O]=C(c%17ccc(cc%17)C[n+]%17ccc(cc%17)c%17ccncc%17)O%16)[OH2])[OH2])N(C%16C%15N(C(=O)N%16C%11)CN%11C%14C9N(C%11=O)CN9C7C6N(C9=O)CN6C(=O)N(C3)C1C56)CN%12C%10=O)C8=O)C%13=O)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O2)[O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O4)[OH2].C1(=O)N2C3C4N1CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C%13C%14N(C%12=O)CN%12C%15C%16N(C%12=O)CN%12C%17C(N(C%12=O)C2)N2C(=O)N%17CN%16C(=O)N%15CN%14C(=O)N%13CN%12C(=O)N(CN%13C9C8N(CN8C7C6N(CN6C5C1N(C6=O)CN4C(=O)N3C2)C8=O)C%13=O)C%10C%11%12
• 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: 50.203 ± 0.003 Å
• b: 17.1051 ± 0.0008 Å
• c: 36.545 ± 0.002 Å
• α: 90°
• β: 126.57 ± 0.002°
• γ: 90°
• Cell volume: 25204 ± 2 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0561
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No