Information card for entry 7244294

Structure parameters

• Chemical name: 3,5-dibromo-resorcylic acid THF solvate
• Formula: C11 H12 Br2 O5
• Calculated formula: C11 H12 Br2 O5
• Title of publication: Steric influence on solvate formation – a comparison of resorcylic acid and two brominated derivatives
• Authors of publication: Edkins, Katharina; Tweedy, Jane; Fung, Stephanie; Edkins, Robert M.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 4.9275 ± 0.0003 Å
• b: 16.6356 ± 0.0009 Å
• c: 15.8268 ± 0.0008 Å
• α: 90°
• β: 97.1838 ± 0.0017°
• γ: 90°
• Cell volume: 1287.17 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No