Information card for entry 4038420

Structure parameters

• Formula: C57 H42 O3
• Calculated formula: C57 H42 O3
• SMILES: O(c1cc2c3ccc(c4ccc(c5cc(OC)cc(c6ccc(c7ccc(c8cc(OC)cc(c9ccc(c%10ccc(c(c1)c2)cc%10)cc9)c8)cc7)cc6)c5)cc4)cc3)C
• 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: 11.9841 ± 0.0011 Å
• b: 25.969 ± 0.003 Å
• c: 16.0268 ± 0.0016 Å
• α: 90°
• β: 93.202 ± 0.004°
• γ: 90°
• Cell volume: 4980 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 199.99 K
• Number of distinct elements: 3
• 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: 0.1211
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No