Information card for entry 7244283

Structure parameters

• Chemical name: 3,5-dibromo-resorcylic acid DMF solvate
• Formula: C10 H11 Br2 N O5
• Calculated formula: C10 H11 Br2 N O5
• SMILES: Brc1cc(C(=O)O)c(O)c(Br)c1O.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: 17.681 ± 0.0012 Å
• b: 3.8913 ± 0.0003 Å
• c: 18.1986 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1252.1 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No