Information card for entry 7244288

Structure parameters

• Chemical name: 5-bromo-resorcylic acid THF solvate
• Formula: C11 H13 Br O5
• Calculated formula: C11 H13 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: 4.8148 ± 0.0004 Å
• b: 15.5203 ± 0.0012 Å
• c: 15.6723 ± 0.0012 Å
• α: 90°
• β: 96.448 ± 0.002°
• γ: 90°
• Cell volume: 1163.74 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9714
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No