Information card for entry 7240983

Structure parameters

• Chemical name: 4-amino-2-fluorobenzoic acid
• Formula: C7 H6 F N O2
• Calculated formula: C7 H6 F N O2
• SMILES: Fc1c(C(=O)O)ccc(N)c1
• 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: 14.7711 ± 0.0008 Å
• b: 3.7877 ± 0.0002 Å
• c: 24.3334 ± 0.0012 Å
• α: 90°
• β: 107.378 ± 0.004°
• γ: 90°
• Cell volume: 1299.28 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No