Information card for entry 2213638

Structure parameters

• Chemical name: 3,5-difluorobenzoic acid
• Formula: C7 H4 F2 O2
• Calculated formula: C7 H4 F2 O2
• SMILES: O=C(O)c1cc(F)cc(c1)F
• Title of publication: 3,5-Difluorobenzoic acid
• Authors of publication: Wojciech Potrzebowski; Maksymilian Chruszcz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2754 - o2754
• a: 3.769 ± 0.001 Å
• b: 13.4 ± 0.001 Å
• c: 14.041 ± 0.001 Å
• α: 90°
• β: 93.78 ± 0.01°
• γ: 90°
• Cell volume: 707.6 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes