Information card for entry 4111148

Structure parameters

• Common name: Toluene solvate of p-tBu-calix5arene
• Formula: C138 H172 O10
• Calculated formula: C137 H156 O10
• Title of publication: Frustrated Organic Solids Display Unexpected Gas Sorption
• Authors of publication: Praveen K. Thallapally; Scott J. Dalgarno; Jerry L. Atwood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 15060 - 15061
• a: 17.127 ± 0.003 Å
• b: 18.127 ± 0.003 Å
• c: 22.045 ± 0.003 Å
• α: 87.057 ± 0.003°
• β: 67.666 ± 0.003°
• γ: 70.904 ± 0.003°
• Cell volume: 5961.4 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No