Information card for entry 7058044

Structure parameters

• Formula: C51 H73 N25 O20
• Calculated formula: C51 H57 N25 O20
• 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: 12.697 ± 0.003 Å
• b: 16.573 ± 0.004 Å
• c: 14.45 ± 0.003 Å
• α: 90°
• β: 99.088 ± 0.003°
• γ: 90°
• Cell volume: 3002.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No