Information card for entry 4345527

Structure parameters

• Formula: C31 H30 N13 O21 U2
• Calculated formula: C31 H30 N13 O21 U2
• Title of publication: Mixed-Ligand Uranyl Polyrotaxanes Incorporating a Sulfate/Oxalate Coligand: Achieving Structural Diversity via pH-Dependent Competitive Effect
• Authors of publication: Xie, Zhen-ni; Mei, Lei; Hu, Kong-qiu; Xia, Liang-shu; Chai, Zhi-fang; Shi, Wei-qun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2017
• a: 11.589 ± 0.0019 Å
• b: 12.452 ± 0.002 Å
• c: 16.987 ± 0.003 Å
• α: 97.075 ± 0.008°
• β: 109.271 ± 0.007°
• γ: 104.827 ± 0.007°
• Cell volume: 2178.3 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No