Information card for entry 7244124

Structure parameters

• Formula: C58 H102 Cd2 Cl8 N34 O34
• Calculated formula: C58 H80 Cd2 Cl8 N34 O24
• Title of publication: Encapsulation of l-valine, d-leucine and d-methionine by cucurbit[8]uril
• Authors of publication: Zhang, Zeng-Hui; Lin, Rui-Lian; Yu, Xiang-Yun; Chen, Li-Xia; Tao, Zhu; Xiao, Xin; Wei, Gang; Redshaw, Carl; Liu, Jing-Xin
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 1035 - 1040
• a: 14.1506 ± 0.0013 Å
• b: 14.5033 ± 0.0014 Å
• c: 22.5841 ± 0.0017 Å
• α: 90°
• β: 90.46 ± 0.003°
• γ: 90°
• Cell volume: 4634.8 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No