Information card for entry 7114821

Structure parameters

• Formula: C99.75 H67.5 Cl1.5 F18 O6
• Calculated formula: C99.75 H67.5 Cl1.5 F18 O6
• Title of publication: One-step syntheses of very large cage-type molecules from aromatic sub-unitsElectronic supplementary data (ESI) available: analytical and spectroscopic data for compounds 3‒5 and 8. See http://www.rsc.org/suppdata/cc/b1/b108124c/
• Authors of publication: Colquhoun, Howard M.; Arico, Fabio; Williams, David J.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 2574
• a: 14.291 ± 0.003 Å
• b: 17.673 ± 0.004 Å
• c: 20.181 ± 0.003 Å
• α: 97.044 ± 0.015°
• β: 109.61 ± 0.013°
• γ: 112.31 ± 0.02°
• Cell volume: 4255.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1633
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections: 0.2196
• Weighted residual factors for significantly intense reflections: 0.1662
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.255
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No