Information card for entry 7055327

Structure parameters

• Formula: C42 H111 Er N24 O51
• Calculated formula: C42 H47 Er N24 O26
• Title of publication: Adducts of Aqua Complexes of Ln3+ with hexanohydroxyhexanomethylcucurbit[6]uril: Potential Application in the Isolation of Heavy Lanthanides
• Authors of publication: Zhu, Qian-Jiang; Zhao, Wen-Xuan; Wang, Chuan-Zeng; Zhang, Ying; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Clegg, Jack Kay; Lindoy, Lenard F.; Wei, Gang
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 2763 - 2767
• a: 21.6886 ± 0.0018 Å
• b: 12.2264 ± 0.001 Å
• c: 16.42 ± 0.002 Å
• α: 90°
• β: 119.896 ± 0.002°
• γ: 90°
• Cell volume: 3774.7 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No