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Information card for entry 2239330
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| Coordinates | 2239330.cif |
|---|---|
| Structure factors | 2239330.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-<i>N</i>-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline |
|---|---|
| Formula | C10 H8 Br F3 N2 |
| Calculated formula | C10 H8 Br F3 N2 |
| SMILES | FC(C(=N/c1ccc(cc1)Br)/N1CC1)(F)F |
| Title of publication | (<i>Z</i>)-<i>N</i>-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline |
| Authors of publication | Bunev, Alexander S.; Vasiliev, Maksim A.; Ostapenko, Gennady I.; Peregudov, Alexander S.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o550 |
| a | 11.642 ± 0.002 Å |
| b | 8.5455 ± 0.0016 Å |
| c | 11.846 ± 0.002 Å |
| α | 90° |
| β | 116.106 ± 0.003° |
| γ | 90° |
| Cell volume | 1058.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| 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 | 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. |
2239330.cif 2239330.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239330.cif 2239330.hkl |
| 181312 | 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 2/23/93. |
2239330.cif 2239330.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. |
2239330.cif 2239330.hkl |
| 109458 | 2014-04-13 | cif/ hkl/ Adding structures of 2239330 via cif-deposit CGI script. |
2239330.cif 2239330.hkl |
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Users of the data should acknowledge the original authors of the
structural data.