Information card for entry 7050112

Structure parameters

• Common name: p-hexanoyl-calix(4)arene.Dimehylsulfoxyde.Methanol
• Formula: C55 H74 O10 S
• Calculated formula: C55 H74 O10 S
• 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: 10.246 ± 0.0008 Å
• b: 15.8637 ± 0.0013 Å
• c: 16.5907 ± 0.0014 Å
• α: 83.7 ± 0.002°
• β: 107.745 ± 0.002°
• γ: 99.412 ± 0.002°
• Cell volume: 2528.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No