Information card for entry 1569140

Structure parameters

• Formula: C204 H188 N76 O66 U6
• Calculated formula: C204 H188 N76 O66 U6
• 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: 50.132 ± 0.007 Å
• b: 17.158 ± 0.003 Å
• c: 36.049 ± 0.008 Å
• α: 90°
• β: 126.771 ± 0.007°
• γ: 90°
• Cell volume: 24839 ± 8 ų
• Cell temperature: 280 K
• Ambient diffraction temperature: 280 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: 0.0441
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No