Information card for entry 7244284

Structure parameters

• Chemical name: 5-bromo-resorcylic acid DMSO solvate
• Formula: C9 H11 Br O5 S
• Calculated formula: C9 H11 Br O5 S
• SMILES: Brc1c(O)cc(O)c(c1)C(=O)O.S(=O)(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: 7.8467 ± 0.0005 Å
• b: 8.5738 ± 0.0005 Å
• c: 9.3115 ± 0.0006 Å
• α: 73.0626 ± 0.0018°
• β: 68.6204 ± 0.0018°
• γ: 83.6321 ± 0.0019°
• Cell volume: 558.02 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0743
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No