Information card for entry 1502114

Structure parameters

• Formula: C42 H54 O5 S4
• Calculated formula: C42 H32 O5 S4
• Title of publication: Unique inclusion properties of crystalline powder p-tert-butylthiacalix[4]arene toward alcohols and carboxylic acids.
• Authors of publication: Morohashi, Naoya; Noji, Shintaro; Nakayama, Hiroko; Kudo, Yasutaka; Tanaka, Shinya; Kabuto, Chizuko; Hattori, Tetsutaro
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3292 - 3295
• a: 15.8115 ± 0.0011 Å
• b: 15.8115 ± 0.0011 Å
• c: 8.2875 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.9 ± 0.4 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: 0.1078
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2933
• Weighted residual factors for all reflections included in the refinement: 0.3189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No