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Information card for entry 2241031
Preview
| Coordinates | 2241031.cif |
|---|---|
| Structure factors | 2241031.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2,2-Tribromo-<i>N</i>-[3-(trifluoromethyl)phenyl]acetamide |
|---|---|
| Formula | C9 H5 Br3 F3 N O |
| Calculated formula | C9 H5 Br3 F3 N O |
| SMILES | BrC(Br)(Br)C(=O)Nc1cc(ccc1)C(F)(F)F |
| Title of publication | Crystal structures of three <i>N</i>-aryl-2,2,2-tribromoacetamides |
| Authors of publication | Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Supriya, G. M.; Lakshmikantha, H. N.; Suchetan, P. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1048 - 1053 |
| a | 11.3441 ± 0.0006 Å |
| b | 10.3047 ± 0.0006 Å |
| c | 20.6397 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2412.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.219 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241031.cif 2241031.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241031.cif 2241031.hkl |
| 153592 | 2015-08-22 | cif/ hkl/ Adding structures of 2241030, 2241031, 2241032 via cif-deposit CGI script. |
2241031.cif 2241031.hkl |
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Users of the data should acknowledge the original authors of the
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