Information card for entry 7130365

Structure parameters

• Formula: C66 H81 Cl N2 O12
• Calculated formula: C66 H81 Cl N2 O12
• SMILES: C1c2cc(c(cc2OC)Cc2cc(c(cc2OC)Cc2cc(c(cc2OC)Cc2cc(c(cc2OC)Cc2cc(c1cc2OCCCC)OCC(=O)NCCCCCCCCCC/N=C/c1c(ccc(c1)Cl)O)OC)OC)OC)OC
• 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: 12.2666 ± 0.0011 Å
• b: 14.3343 ± 0.0012 Å
• c: 18.0514 ± 0.0017 Å
• α: 77.57 ± 0.003°
• β: 89.492 ± 0.003°
• γ: 77.501 ± 0.003°
• Cell volume: 3023.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1988
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No