Information card for entry 4038422

Structure parameters

• Formula: C57 H27 Cl9 F12
• Calculated formula: C57 H27 Cl9 F12
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.Fc1c2c(F)c(F)c(F)c1c1ccc(c3ccc(c4c(F)c(F)c(F)c(c5ccc(c6ccc(c7c(F)c(c(F)c(F)c7F)c7ccc(c8ccc2cc8)cc7)cc6)cc5)c4F)cc3)cc1
• Title of publication: Synthesis, Structure, and Photophysical Properties of <i>m</i>-Phenylene-Embedded Cycloparaphenylene Nanorings.
• Authors of publication: Zhao, Hongyan; Cao, Lei; Huang, Shiqing; Ma, Chenxing; Chang, Yunhao; Feng, Kai; Zhao, Liang-Liang; Zhao, Peng; Yan, Xiaoyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.9861 ± 0.0011 Å
• b: 30.62 ± 0.004 Å
• c: 21.68 ± 0.002 Å
• α: 90°
• β: 94.355 ± 0.004°
• γ: 90°
• Cell volume: 5286.2 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• 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: 0.1387
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No