Information card for entry 1571054

Structure parameters

• Formula: C80 H88 O8 S4
• Calculated formula: C80 H88 O8 S4
• Title of publication: From π-conjugated macrocycles to heterocycloarenes based on benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and geometry-dependent host-guest properties.
• Authors of publication: An, Dongyue; Zhang, Rong; Zhu, Jiangyu; Wang, Teng; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 4590 - 4601
• a: 20.6949 ± 0.0008 Å
• b: 21.4736 ± 0.0008 Å
• c: 37.0898 ± 0.0017 Å
• α: 86.138 ± 0.003°
• β: 75.416 ± 0.003°
• γ: 77.503 ± 0.002°
• Cell volume: 15572 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1787
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2582
• Weighted residual factors for all reflections included in the refinement: 0.3229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No