Information card for entry 1567634

Structure parameters

• Formula: C80 H48 Cl6 N2 O8 S2
• Calculated formula: C79 H47 Cl3 N2 O8 S2
• Title of publication: Size-dependent properties and unusual reactivity of novel nonplanar heterocycloarenes
• Authors of publication: Zhu, Jiangyu; Li, Wenhao; Zhang, Ning; An, Dongyue; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 11174 - 11182
• a: 12.745 ± 0.004 Å
• b: 14.782 ± 0.004 Å
• c: 19.522 ± 0.004 Å
• α: 82.434 ± 0.012°
• β: 83.954 ± 0.019°
• γ: 80.211 ± 0.017°
• Cell volume: 3579.8 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No