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Information card for entry 2243659
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| Coordinates | 2243659.cif |
|---|---|
| Structure factors | 2243659.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258721 (current) | 2020-11-04 | cif/ hkl/ Adding structures of 2243659 via cif-deposit CGI script. |
2243659.cif 2243659.hkl |
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