Information card for entry 7244285

Structure parameters

• Chemical name: 5-bromo-resorcylic acid dioxane hemisolvate
• Formula: C9 H9 Br O5
• Calculated formula: C9 H9 Br 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: 4.275 ± 0.0004 Å
• b: 10.1068 ± 0.0009 Å
• c: 12.6263 ± 0.0012 Å
• α: 108.66 ± 0.003°
• β: 98.455 ± 0.003°
• γ: 97.857 ± 0.003°
• Cell volume: 501.32 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0591
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No