Information card for entry 7102673

Structure parameters

• Formula: C50 H59 F3 O4
• Calculated formula: C50 H59 F3 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: 17.91 ± 0.002 Å
• b: 13.4672 ± 0.0017 Å
• c: 17.84 ± 0.002 Å
• α: 90°
• β: 90.171 ± 0.002°
• γ: 90°
• Cell volume: 4302.9 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1018
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections: 0.1507
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7635
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No