Information card for entry 7228492

Structure parameters

• Formula: C44 H82 Cd2 Cl8 K2 N24 O27
• Calculated formula: C44 H52 Cd2 Cl8 K2 N24 O25
• Title of publication: Coordination and supramolecular assemblies of Mono-hydroxylated octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in the presence of polychloride cadmium anions
• Authors of publication: Shen, Fang-Fang; Zhao, Jiang-Lin; Chen, Kai; Xu, Jing; Wang, Yuan; Hua, Zi-Yi; Wu, Lu; Chen, Mindong; Zhang, Yun-Qian; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.4437 ± 0.0006 Å
• b: 12.8568 ± 0.0006 Å
• c: 13.2281 ± 0.0008 Å
• α: 61.266 ± 0.001°
• β: 78.409 ± 0.002°
• γ: 79.303 ± 0.001°
• Cell volume: 1808.08 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No