Information card for entry 7227976

Structure parameters

• Formula: C44 H68 Cd2 Cl7 Cs N24 O19
• Calculated formula: C44 H52 Cd2 Cl7 Cs N24 O12
• Title of publication: Supramolecular coordination assemblies of a Symmetrical Octamethyl-Substituted Cucurbituril with alkali metal ions based on the outer-surface interactions of cucurbit[n]urils
• Authors of publication: Shen, Feng-Fang; Zhao, Jiang-Lin; Chen, Kai; Hua, Zi-Yi; Chen, Mindong; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 21.382 ± 0.003 Å
• b: 13.15 ± 0.002 Å
• c: 26.066 ± 0.004 Å
• α: 90°
• β: 106.422 ± 0.003°
• γ: 90°
• Cell volume: 7030.1 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No