Information card for entry 7226360

Structure parameters

• Formula: C62 H64 Cl N30 O25
• Calculated formula: C62 H64 Cl N30 O27
• Title of publication: Supramolecular organic frameworks of cucurbit[n]uril-based [2]pseudorotaxanes in the crystalline state
• Authors of publication: Li, Jie; Zhao, Yanxia; Dong, Yunhong; Yu, Yang; Cao, Liping; Wu, Biao
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 7929
• a: 23.156 ± 0.003 Å
• b: 23.156 ± 0.003 Å
• c: 13.081 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7014 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No