Information card for entry 7123175

Structure parameters

• Formula: C125 H140 Br20 I2 N2 O20
• Calculated formula: C125 H140 Br20 I2 N2 O20
• 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: 12.5317 ± 0.0009 Å
• b: 15.7091 ± 0.0012 Å
• c: 18.2229 ± 0.0015 Å
• α: 81.626 ± 0.002°
• β: 80.866 ± 0.002°
• γ: 75.6 ± 0.002°
• Cell volume: 3409.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No