Information card for entry 7220436

Structure parameters

• Formula: C46.5 H62 O4.5
• Calculated formula: C46.5 H56 O4.5
• 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: 12.8494 ± 0.0013 Å
• b: 12.8494 ± 0.0013 Å
• c: 25.11 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4145.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.56
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No