Information card for entry 7102667

Structure parameters

• Common name: p-tert-butyl-calix(4)arene*hexafluorobenzene
• Chemical name: p-tert-butyl-calix[4]arene*hexafluorobenzene
• Formula: C56 H52 F12 O4
• Calculated formula: C56 H52 F12 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: 23.31 ± 0.004 Å
• b: 22.415 ± 0.004 Å
• c: 9.8489 ± 0.0016 Å
• α: 90°
• β: 100.22 ± 0.004°
• γ: 90°
• Cell volume: 5064.4 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No