Information card for entry 7050110

Structure parameters

• Common name: p-hexanoyl-calix(4)arene.Methanol
• Formula: C52.5 H66 O8.5
• Calculated formula: C52.5 H66 O8.5
• Title of publication: Guest-induced chain folding in amphiphilic calixarene structures
• Authors of publication: Dubes, Alix; Udachin, Kostantin A.; Shahgaldian, Patrick; Lazar, Adina N.; Coleman, Anthony W.; Ripmeester, John A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 9
• Pages of publication: 1141
• a: 11.6164 ± 0.0008 Å
• b: 13.1 ± 0.0009 Å
• c: 15.4081 ± 0.0011 Å
• α: 105.165 ± 0.001°
• β: 90.198 ± 0.001°
• γ: 91.794 ± 0.001°
• Cell volume: 2261.8 ± 0.3 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: 0.0857
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No