Information card for entry 7227975

Structure parameters

• Formula: C72 H97 Cs N24 O35
• Calculated formula: C72 H72 Cs N24 O25
• 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: 36.424 ± 0.005 Å
• b: 17.532 ± 0.002 Å
• c: 13.651 ± 0.0018 Å
• α: 90°
• β: 93.591 ± 0.004°
• γ: 90°
• Cell volume: 8700.2 ± 1.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1489
• Residual factor for significantly intense reflections: 0.1238
• Weighted residual factors for significantly intense reflections: 0.397
• Weighted residual factors for all reflections included in the refinement: 0.4098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.539
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No