Information card for entry 7244281

Structure parameters

• Chemical name: 5-bromo-resorcylic acid DMF solvate
• Formula: C10 H12 Br N O5
• Calculated formula: C10 H12 Br N O5
• SMILES: Brc1cc(C(=O)O)c(O)cc1O.O=CN(C)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: 10.8995 ± 0.0004 Å
• b: 17.2454 ± 0.0006 Å
• c: 13.5191 ± 0.0005 Å
• α: 90°
• β: 111.328 ± 0.005°
• γ: 90°
• Cell volume: 2367.1 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No