Information card for entry 7228943

Structure parameters

• Formula: C44 H84 Cl Gd N26 O36
• Calculated formula: C44 H48 Cl Gd N26 O28
• Title of publication: Adducts of aqua complexes of Ln3+ with a di-hydroxylated symmetrical octamethyl-substituted cucurbituril: potential applications for isolation of heavier lanthanides
• Authors of publication: Shen, Fang-Fang; Chen, Kai; Hua, Zi-Yi; Wang, Yuan; Xu, Jing; Chen, Mindong; Zhang, Yun-Qian; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 22.316 ± 0.005 Å
• b: 12.427 ± 0.003 Å
• c: 26.976 ± 0.006 Å
• α: 90°
• β: 112.573 ± 0.005°
• γ: 90°
• Cell volume: 6908 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1145
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2462
• Weighted residual factors for all reflections included in the refinement: 0.2541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No