Information card for entry 7052024

Structure parameters

• Formula: C134.5 H168 O10
• Calculated formula: C134.42 H155.97 O10
• Title of publication: Pseudo-polymorphism in the toluene solvate of p-tert-butylcalix[5]arene: structural and gas sorption investigation
• Authors of publication: Dalgarno, Scott J.; Thallapally, Praveen K.; Tian, Jian; Atwood, Jerry L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 2095
• a: 17.986 ± 0.003 Å
• b: 18.145 ± 0.003 Å
• c: 20.583 ± 0.004 Å
• α: 83.817 ± 0.003°
• β: 64.575 ± 0.003°
• γ: 76.418 ± 0.003°
• Cell volume: 5897 ± 1.8 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: 0.1561
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.2916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No