Information card for entry 2215966

Structure parameters

• Chemical name: 2,4-Dichloro-5-fluorobenzoic acid
• Formula: C7 H3 Cl2 F O2
• Calculated formula: C7 H3 Cl2 F O2
• SMILES: C(=O)(c1c(cc(c(c1)F)Cl)Cl)O
• Title of publication: 2,4-Dichloro-5-fluorobenzoic acid
• Authors of publication: Zhao, Yun-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4449 - o4449
• a: 5.0438 ± 0.0019 Å
• b: 10.632 ± 0.004 Å
• c: 15.55 ± 0.006 Å
• α: 90°
• β: 95.515 ± 0.005°
• γ: 90°
• Cell volume: 830 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes