Information card for entry 1560719

Structure parameters

• Formula: C45 H45 N8 S6
• Calculated formula: C45 H45 N8 S6
• Title of publication: Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages
• Authors of publication: Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Maaliki, Carine; Jacquemin, Johan; Huang, Feihe; Khashab, Niveen M.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5315 - 5318
• a: 12.8314 ± 0.0003 Å
• b: 15.7916 ± 0.0003 Å
• c: 21.178 ± 0.0005 Å
• α: 90°
• β: 92.517 ± 0.001°
• γ: 90°
• Cell volume: 4287.12 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0441
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No