Information card for entry 7050437

Structure parameters

• Formula: C97 H208 O97
• Calculated formula: C97 H158 O96.5
• Title of publication: Solid state inclusion compound of S-ibuprofen in β-cyclodextrin: structure and characterisationElectronic supplementary information (ESI) available: crystal and data collection parameters and relevant O⋯O contacts (divided in six different groups) for βCD∶S-Ibu. See: http://www.rsc.org/suppdata/nj/b2/b207272f/
• Authors of publication: Braga, Susana S.; Gonçalves, Isabel S.; Herdtweck, E.; Teixeira-Dias, José J. C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 597
• a: 19.4095 ± 0.0004 Å
• b: 24.4145 ± 0.0005 Å
• c: 15.8976 ± 0.0002 Å
• α: 90°
• β: 109.026 ± 0.001°
• γ: 90°
• Cell volume: 7121.9 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No