Information card for entry 2243659

Structure parameters

• Common name: CT2491C; 3-chloro-5-fluorosalicylaldehyde
• Chemical name: 3-Chloro-5-fluoro-2-hydroxybenzaldehyde
• Formula: C7 H4 Cl F O2
• Calculated formula: C7 H4 Cl F O2
• SMILES: Clc1c(O)c(cc(F)c1)C=O
• Title of publication: Crystallographic and spectroscopic characterization of 3-chloro-5-fluorosalicylaldehyde
• Authors of publication: Triggs, Christopher T.; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 1810 - 1812
• a: 14.273 ± 0.0013 Å
• b: 12.7102 ± 0.0012 Å
• c: 3.7154 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 674.02 ± 0.1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes