Information card for entry 7123176

Structure parameters

• Formula: C62 H70 Br10 I N O10
• Calculated formula: C62 H70 Br10 I N O10
• Title of publication: Construction of [2]pseudorotaxane and [3]pseudorotaxane based on perbromoethylated pillar[5]arene/pyridinium iodide ion-pair recognition
• Authors of publication: Shao, Li; Hua, Bin; Liu, Jiyong; Huang, Feihe
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.9329 ± 0.0004 Å
• b: 25.2167 ± 0.0008 Å
• c: 21.2593 ± 0.0007 Å
• α: 90°
• β: 96.527 ± 0.002°
• γ: 90°
• Cell volume: 6888.3 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.1641
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No