Information card for entry 7042836

Structure parameters

• Formula: C108 H112 Br2 N52 O34 U
• Calculated formula: C108 H112 Br2 N52 O34 U
• Title of publication: Temperature-induced Reversible Single-Crystal-to-Single-Crystal Isomerisation of Uranyl Polyrotaxane: An Exquisite Case of Coordination Variability of Uranyl Center
• Authors of publication: Xie, Zhen-ni; Mei, Lei; Wu, Qunyan; Hu, Kong-qiu; Xia, Liang-Shu; Chai, Zhifang; Shi, Weiqun
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.7767 ± 0.0013 Å
• b: 15.3536 ± 0.0016 Å
• c: 17.0453 ± 0.0016 Å
• α: 90.559 ± 0.005°
• β: 97.59 ± 0.005°
• γ: 94.644 ± 0.005°
• Cell volume: 3302.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No