Information card for entry 7244286

Structure parameters

• Chemical name: 5-bromo-resorcylic acid 2-butanone hemisolvate
• Formula: C9 H9 Br O4.5
• Calculated formula: C9 H9 Br O4.5
• SMILES: Brc1c(O)cc(O)c(c1)C(=O)O.O=C(CC)C
• 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: 4.9186 ± 0.0007 Å
• b: 14.079 ± 0.002 Å
• c: 14.695 ± 0.002 Å
• α: 97.214 ± 0.004°
• β: 91.367 ± 0.003°
• γ: 98.717 ± 0.004°
• Cell volume: 996.9 ± 0.2 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: 0.1426
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0368
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No