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Information card for entry 2238517
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| Coordinates | 2238517.cif |
|---|---|
| Structure factors | 2238517.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Fluazinam |
|---|---|
| Chemical name | 3-Chloro-<i>N</i>-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline |
| Formula | C13 H4 Cl2 F6 N4 O4 |
| Calculated formula | C13 H4 Cl2 F6 N4 O4 |
| SMILES | Clc1c(C(F)(F)F)cc(N(=O)=O)c(Nc2ncc(cc2Cl)C(F)(F)F)c1N(=O)=O |
| Title of publication | Fluazinam |
| Authors of publication | Jeon, Youngeun; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1467 |
| a | 8.9546 ± 0.0001 Å |
| b | 9.0724 ± 0.0001 Å |
| c | 10.6818 ± 0.0002 Å |
| α | 79.556 ± 0.001° |
| β | 75.42 ± 0.001° |
| γ | 83.451 ± 0.001° |
| Cell volume | 823.79 ± 0.02 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238517.cif 2238517.hkl |
| 181307 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238517.cif 2238517.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238517.cif 2238517.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238517.cif 2238517.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238517.cif 2238517.hkl |
| 88654 | 2013-10-02 | cif/ Adding structures of 2238517 via cif-deposit CGI script. |
2238517.cif |
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Users of the data should acknowledge the original authors of the
structural data.