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Information card for entry 4037620
Preview
| Coordinates | 4037620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H7 Cl F3 N |
|---|---|
| Calculated formula | C4 H7 Cl F3 N |
| Title of publication | Deoxofluorination of Aliphatic Carboxylic Acids: a Route to Trifluoromethyl-Substituted Derivatives. |
| Authors of publication | Bugera, Maksym; Trofymchuk, Serhii; Tarasenko, Karen; Zaporozhets, Olga; Pustovit, Yurii; Mykhailiuk, Pavel K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 6.189 ± 0.002 Å |
| b | 10.596 ± 0.004 Å |
| c | 21.448 ± 0.007 Å |
| α | 90° |
| β | 90.847 ± 0.011° |
| γ | 90° |
| Cell volume | 1406.4 ± 0.8 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1092 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037620.cif |
| 243749 | 2019-11-27 | cif/ Adding structures of 4037620 via cif-deposit CGI script. |
4037620.cif |
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Users of the data should acknowledge the original authors of the
structural data.