Information card for entry 7240986

Structure parameters

• Chemical name: 4-amino-2,3,5,6-tetrafluorobenzoic acid dioxane solvate
• Formula: C15 H19 F4 N O6
• Calculated formula: C15 H19 F4 N O6
• SMILES: C(=O)(c1c(c(c(c(c1F)F)N)F)F)O.C1COCCO1.C1COCCO1
• Title of publication: Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
• Authors of publication: Cruz-Cabeza, A. J.; Taylor, E.; Sugden, I. J.; Bowskill, D. H.; Wright, S. E.; Abdullahi, H.; Tulegenov, D.; Sadiq, G.; Davey, R. J.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.0886 ± 0.0002 Å
• b: 18.8246 ± 0.0005 Å
• c: 12.8623 ± 0.0004 Å
• α: 90°
• β: 92.882 ± 0.002°
• γ: 90°
• Cell volume: 1714.18 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No