Information card for entry 2217606

Structure parameters

• Common name: 2,3-difluorobenzoic acid
• Chemical name: 2,3-difluorobenzoic acid
• Formula: C7 H4 F2 O2
• Calculated formula: C7 H4 F2 O2
• SMILES: c1(c(c(ccc1)F)F)C(=O)O
• Title of publication: 2,3-Difluorobenzoic acid
• Authors of publication: Aleksandra A. Knapik; Wladek Minor; Maksymilian Chruszcz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o466 - o466
• a: 3.761 ± 0.001 Å
• b: 6.52 ± 0.001 Å
• c: 26.521 ± 0.002 Å
• α: 90°
• β: 92.27 ± 0.01°
• γ: 90°
• Cell volume: 649.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes