Information card for entry 2239291

Structure parameters

• Chemical name: 3,4-Difluoro-2-hydroxybenzoic acid
• Formula: C7 H4 F2 O3
• Calculated formula: C7 H4 F2 O3
• SMILES: OC(=O)c1ccc(c(c1O)F)F
• Title of publication: 3,4-Difluoro-2-hydroxybenzoic acid
• Authors of publication: Ravi Kiran, Bhaskarachar; Palakshamurthy, Bandrehalli Siddagangaiah; Vijayakumar, Giriyapura R.; Bharath, Hebbur Shivamurthy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o519
• a: 9.4252 ± 0.0008 Å
• b: 6.8145 ± 0.0005 Å
• c: 11.0391 ± 0.0008 Å
• α: 90°
• β: 106.257 ± 0.005°
• γ: 90°
• Cell volume: 680.67 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes