Information card for entry 4038421

Structure parameters

• Formula: C59 H48.6 Cl O1.3
• Calculated formula: C59 H48.6 Cl O1.3
• 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: 11.9728 ± 0.0006 Å
• b: 25.983 ± 0.0013 Å
• c: 15.1667 ± 0.0009 Å
• α: 90°
• β: 96.848 ± 0.002°
• γ: 90°
• Cell volume: 4684.5 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.97 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No