Information card for entry 2200312

Structure parameters

• Common name: diflunisal hydrate
• Chemical name: 2',4'-Difluoro-4-hydroxybiphenyl-3-carboxylic acid hydrate
• Formula: C13 H10 F2 O4
• Calculated formula: C13 H9 F2 O4
• Title of publication: The 1:1 hydrate of diflunisal
• Authors of publication: Hansen, Lars Kr.; Perlovich, German L.; Bauer-Brandl, Annette
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o477 - o479
• a: 34.65 ± 0.002 Å
• b: 3.73 ± 0.002 Å
• c: 20.76 ± 0.002 Å
• α: 90°
• β: 110.47 ± 0.06°
• γ: 90°
• Cell volume: 2513.7 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes