Information card for entry 4111149

Structure parameters

• Common name: Sublimed p-tBu-calix5arene
• Formula: C27.5 H35 O2.5
• Calculated formula: C27.505 H35.15 O2.5
• 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: 12.78 ± 0.003 Å
• b: 25.035 ± 0.006 Å
• c: 15.34 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4908 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1874
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No