Information card for entry 7131341

Structure parameters

• Formula: C40.41 H44.82 Br4 O4 S4
• Calculated formula: C36 H36 Br4 O4 S4
• Title of publication: Facile separation of cyclic aliphatic and aromatic vapors using crystalline thiacalixarene assemblies with preorganized channels.
• Authors of publication: Yamada, Manabu; Yoshizaki, Ruka; Uemura, Fumiya; Katagiri, Hiroshi; Kato, Sumio; Akimoto, Kazuhiko; Hamada, Fumio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 18
• Pages of publication: 2604 - 2607
• a: 31.1921 ± 0.0006 Å
• b: 31.1921 ± 0.0006 Å
• c: 24.1196 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20323.1 ± 0.7 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No