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Information card for entry 2019205
Preview
| Coordinates | 2019205.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,4-Dinitro-<i>N</i>-(2-phenylethyl)aniline |
|---|---|
| Formula | C14 H13 N3 O4 |
| Calculated formula | C14 H13 N3 O4 |
| SMILES | O=N(=O)c1c(NCCc2ccccc2)ccc(N(=O)=O)c1 |
| Title of publication | A series of <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents |
| Authors of publication | Wade, Colin B.; Mohanty, Dillip K.; Squattrito, Philip J.; Amato, Nicholas J.; Kirschbaum, Kristin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1383 - 1389 |
| a | 7.235 ± 0.002 Å |
| b | 7.282 ± 0.002 Å |
| c | 13.512 ± 0.004 Å |
| α | 88.714 ± 0.005° |
| β | 85.131 ± 0.005° |
| γ | 67.239 ± 0.005° |
| Cell volume | 654 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019205.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019205.cif |
| 91104 | 2013-12-09 | cif/ Adding structures of 2019205, 2019206, 2019207, 2019208 via cif-deposit CGI script. |
2019205.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.