Information card for entry 7244293

Structure parameters

• Chemical name: 5-bromo-resorcylic acid dioxane solvate
• Formula: C11 H13 Br O6
• Calculated formula: C11 H13 Br O6
• 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: 22.7597 ± 0.0016 Å
• b: 6.6011 ± 0.0005 Å
• c: 16.7307 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.6 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No