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Information card for entry 2238829
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| Coordinates | 2238829.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Methyl-<i>N</i>-(4-nitrobenzylidene)piperazin-1-amine |
|---|---|
| Formula | C12 H16 N4 O2 |
| Calculated formula | C12 H16 N4 O2 |
| SMILES | O=N(=O)c1ccc(/C=N/N2CCN(CC2)C)cc1 |
| Title of publication | 4-Methyl-<i>N</i>-(4-nitrobenzylidene)piperazin-1-amine |
| Authors of publication | Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H.S.; Kaur, Manpreet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1687 - o1688 |
| a | 27.9353 ± 0.0014 Å |
| b | 5.9247 ± 0.0003 Å |
| c | 18.7763 ± 0.0007 Å |
| α | 90° |
| β | 126.527 ± 0.003° |
| γ | 90° |
| Cell volume | 2497.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238829.cif |
| 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. |
2238829.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238829.cif |
| 91254 | 2013-12-09 | cif/ Adding structures of 2238829 via cif-deposit CGI script. |
2238829.cif |
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Users of the data should acknowledge the original authors of the
structural data.