Information card for entry 7102670

Structure parameters

• Common name: p-tert-butyl-calix(4)arene*1,3,4,5-tetrafluorobenzene
• Chemical name: p-tert-butyl-calix[4]arene*1,3,4,5-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: 12.6344 ± 0.0009 Å
• b: 13.5174 ± 0.0009 Å
• c: 12.6433 ± 0.0009 Å
• α: 90°
• β: 90.05 ± 0.001°
• γ: 90°
• Cell volume: 2159.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No