Information card for entry 7217113

Structure parameters

• Formula: C50 H61 F O4
• Calculated formula: C50 H61 F O4
• Title of publication: Intermolecular distance measurements in supramolecular solids: 13C‒19F REDOR NMR spectroscopy of p-tert-butylcalix[4]arene‒fluorobenzene
• Authors of publication: Brouwer, Eric B.; Gougeon, Regis D. M.; Hirschinger, Je´rôme; Udachin, Kostantin A.; Harris, Robin K.; Ripmeester, John A.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 1999
• Journal volume: 1
• Journal issue: 17
• Pages of publication: 4043
• a: 12.8581 ± 0.0002 Å
• b: 12.8581 ± 0.0002 Å
• c: 13.2833 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2196.14 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No