Information card for entry 7244287

Structure parameters

• Chemical name: 3,5-dibromo-resorcylic acid dioxane solvate
• Formula: C11 H12 Br2 O6
• Calculated formula: C11 H12 Br2 O6
• SMILES: Brc1c(O)c(Br)cc(c1O)C(=O)O.O1CCOCC1
• 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: 5.0921 ± 0.0003 Å
• b: 9.6935 ± 0.0006 Å
• c: 27.0491 ± 0.0016 Å
• α: 90°
• β: 91.041 ± 0.002°
• γ: 90°
• Cell volume: 1334.93 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No