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Information card for entry 7219929
Preview
| Coordinates | 7219929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dimethyl fluoromalonate |
|---|---|
| Formula | C5 H7 F O4 |
| Calculated formula | C5 H7 F O4 |
| SMILES | FC(C(=O)OC)C(=O)OC |
| Title of publication | Fluorine gas for life science syntheses: green metrics to assess selective direct fluorination for the synthesis of 2-fluoromalonate esters |
| Authors of publication | Harsanyi, Antal; Sandford, Graham |
| Journal of publication | Green Chem. |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 3000 |
| a | 6.1459 ± 0.0004 Å |
| b | 10.5542 ± 0.0006 Å |
| c | 9.5004 ± 0.0005 Å |
| α | 90° |
| β | 93.777 ± 0.002° |
| γ | 90° |
| Cell volume | 614.91 ± 0.06 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1547 |
| Weighted residual factors for all reflections included in the refinement | 0.1716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219929.cif |
| 180530 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/99. |
7219929.cif |
| 138771 | 2015-06-07 | cif/ Updating files of 7219929 Original log message: Adding full bibliography for 7219929.cif. |
7219929.cif |
| 134028 | 2015-03-18 | cif/ Adding structures of 7219929 via cif-deposit CGI script. |
7219929.cif |
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Users of the data should acknowledge the original authors of the
structural data.