Information card for entry 2226917

Structure parameters

• Chemical name: 2,6-Difluorobenzoic acid
• Formula: C7 H4 F2 O2
• Calculated formula: C7 H4 F2 O2
• SMILES: Fc1cccc(F)c1C(=O)O
• Title of publication: 2,6-Difluorobenzoic acid
• Authors of publication: Al-Dajani, Mohammad T. M.; Wahab, Habibah A.; Mohamed, Nornisah; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2109
• a: 3.6517 ± 0.0004 Å
• b: 14.1214 ± 0.0015 Å
• c: 12.285 ± 0.0013 Å
• α: 90°
• β: 95.651 ± 0.003°
• γ: 90°
• Cell volume: 630.42 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0548
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes