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Information card for entry 2233078
Preview
| Coordinates | 2233078.cif |
|---|---|
| Structure factors | 2233078.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Chloro-<i>N</i>-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 1<i>H</i>-pyrazol-5-yl}acetamide |
|---|---|
| Formula | C13 H6 Cl3 F3 N4 O |
| Calculated formula | C13 H6 Cl3 F3 N4 O |
| SMILES | ClCC(=O)Nc1cc(nn1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N |
| Title of publication | 2-Chloro-<i>N</i>-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}acetamide |
| Authors of publication | Zhang, Jian-qiang; He, Qiu; Jiang, Qiang-hua; Mu, Hai-pin; Wan, Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o104 |
| a | 8.419 ± 0.0017 Å |
| b | 9.265 ± 0.0019 Å |
| c | 11.944 ± 0.002 Å |
| α | 69.77 ± 0.03° |
| β | 76.74 ± 0.03° |
| γ | 66.1 ± 0.03° |
| Cell volume | 794.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233078.cif 2233078.hkl |
| 181252 | 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 2/23/30. |
2233078.cif 2233078.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. |
2233078.cif 2233078.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233078.cif 2233078.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233078.cif 2233078.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233078.cif 2233078.hkl |
| 32130 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233078 via cif-deposit CGI script. |
2233078.cif |
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Users of the data should acknowledge the original authors of the
structural data.