Information card for entry 7102668

Structure parameters

• Common name: p-tert-butyl-calix(4)arene*2,3,5,6-tetrafluorobenzene
• Chemical name: p-tert-butyl-calix[4]arene*2,3,5,6-tetrafluorobenzene
• Formula: C50 H58 F4 O4
• Calculated formula: C50 H58 F4 O4
• Title of publication: Electrostatic and short-range interactions compete in directing the structure of p-tert-butylcalix[4]arene inclusion compounds of fluorinated benzenes.
• Authors of publication: Enright, Gary D; Udachin, Konstantin A; Ripmeester, John A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 12
• Pages of publication: 1360 - 1361
• a: 12.9108 ± 0.001 Å
• b: 13.4629 ± 0.001 Å
• c: 14.8239 ± 0.0011 Å
• α: 67.479 ± 0.001°
• β: 84.212 ± 0.002°
• γ: 67.906 ± 0.001°
• Cell volume: 2202.6 ± 0.3 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: 0.0986
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No