Information card for entry 7135157

Structure parameters

• Formula: C64 H84 O4 S4
• Calculated formula: C64 H84 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: 28.37523 ± 0.00014 Å
• b: 28.37523 ± 0.00014 Å
• c: 14.57079 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11731.7 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No