Information card for entry 7058043

Structure parameters

• Formula: C50 H77 N25 O23
• Calculated formula: C50 H55 N25 O23
• Title of publication: Encapsulation and removal of aniline by di-cyclohexanocucurbit[6]uril
• Authors of publication: Zhang, Mingli; Shi, Hao; Meng, Di; Chen, Kai; Lin, Rui-Lian; Sun, Wen-Qi; Liu, Jing-Xin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1487
• a: 12.598 ± 0.003 Å
• b: 15.562 ± 0.003 Å
• c: 31.223 ± 0.007 Å
• α: 90°
• β: 99.517 ± 0.004°
• γ: 90°
• Cell volume: 6037 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.2899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No