Information card for entry 1545742

Structure parameters

• Formula: C96 H172 Cl K4 O86
• Calculated formula: C96 H172 Cl K4 O86
• Title of publication: Encapsulation of Ibuprofen in CD-MOF and Related Bioavailability Studies.
• Authors of publication: Hartlieb, Karel J.; Ferris, Daniel P.; Holcroft, James M.; Kandela, Irawati; Stern, Charlotte L.; Nassar, Majed S.; Botros, Youssry Y.; Stoddart, J. Fraser
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2017
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1831 - 1839
• a: 42.8927 ± 0.0012 Å
• b: 42.8927 ± 0.0012 Å
• c: 56.6605 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 90277 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No