Information card for entry 7135159

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: 13.5017 ± 0.0004 Å
• b: 24.9584 ± 0.0005 Å
• c: 14.6029 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4920.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1419
• 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