Information card for entry 7130366

Structure parameters

• Formula: C64 H77 Cl N2 O12
• Calculated formula: C64 H77 Cl N2 O12
• Title of publication: Pillar[5]arene-based [1]rotaxanes with salicylaldimine as the stopper: synthesis, characterization and application in the fluorescence turn-on sensing of Zn²⁺ in water.
• Authors of publication: Ma, Longtao; Tang, Ruowen; Zhou, Youjun; Bei, Jiali; Wang, Yang; Chen, Tingting; Ou, Changjin; Han, Ying; Yan, Chao-Guo; Yao, Yong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 12.4109 ± 0.0017 Å
• b: 19.955 ± 0.003 Å
• c: 25.114 ± 0.004 Å
• α: 90°
• β: 96.541 ± 0.004°
• γ: 90°
• Cell volume: 6179.2 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2344
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No