Information card for entry 7240985

Structure parameters

• Chemical name: 4-amino-2,3,5,6-tetrafluorobenzoic acid
• Formula: C7 H3 F4 N O2
• Calculated formula: C7 H3 F4 N O2
• SMILES: Fc1c(c(F)c(F)c(N)c1F)C(=O)O
• 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: 4.1957 ± 0.0002 Å
• b: 14.9867 ± 0.0006 Å
• c: 11.5145 ± 0.0005 Å
• α: 90°
• β: 97.566 ± 0.004°
• γ: 90°
• Cell volume: 717.72 ± 0.05 ų
• Cell temperature: 100.12 ± 0.1 K
• Ambient diffraction temperature: 100.12 ± 0.1 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: 0.0332
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No