Information card for entry 7135158

Structure parameters

• Formula: C52 H72 O4 S4
• Calculated formula: C52 H72 O4 S4
• Title of publication: Adaptive crystals of homothiacalix[4]arene capable of molecular recognition, with preferential uptake of benzene over cyclohexane.
• Authors of publication: Losus, Renny Maria; Bleus, Sem; Bon, Volodymyr; Kaskel, Stefan; Dehaen, Wim; Dobrzańska, Liliana
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• a: 10.7957 ± 0.0006 Å
• b: 11.4363 ± 0.0007 Å
• c: 12.1971 ± 0.0007 Å
• α: 68.795 ± 0.005°
• β: 86.611 ± 0.005°
• γ: 62.936 ± 0.006°
• Cell volume: 1240.07 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No