Information card for entry 7220439

Structure parameters

• Formula: C41 H52 O5 S4
• Calculated formula: C41 H48 O5 S4
• Title of publication: Comparison of inclusion properties between p-tert-butylcalix[4]arene and p-tert-butylthiacalix[4]arene towards primary alcohols in crystals
• Authors of publication: Morohashi, Naoya; Nanbu, Kazuki; Tonosaki, Ayano; Noji, Shintaro; Hattori, Tetsutaro
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 26
• Pages of publication: 4799
• a: 15.7827 ± 0.0007 Å
• b: 15.7827 ± 0.0007 Å
• c: 8.2365 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2051.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 129
• Hermann-Mauguin space group symbol: P 4/n m m :2
• Hall space group symbol: -P 4a 2a
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No