Information card for entry 7102669

Structure parameters

• Common name: p-tert-butyl-calix(4)arene*pentafluorobenzene
• Chemical name: p-tert-butyl-calix[4]arene*pentafluorobenzene
• Formula: C50 H57 F5 O4
• Calculated formula: C50 H57 F5 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: 17.9842 ± 0.0018 Å
• b: 13.6634 ± 0.0014 Å
• c: 17.9165 ± 0.0018 Å
• α: 90°
• β: 90.262 ± 0.002°
• γ: 90°
• Cell volume: 4402.5 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No