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Information card for entry 2239594
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| Coordinates | 2239594.cif |
|---|---|
| Structure factors | 2239594.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-pyrimidin-2-yl-piperazin-1-ium fumarate |
|---|---|
| Chemical name | 4-(Pyrimidin-2-yl)piperazin-1-ium (<i>E</i>)-3-carboxyprop-2-enoate |
| Formula | C12 H16 N4 O4 |
| Calculated formula | C12 H16 N4 O4 |
| SMILES | [NH2+]1CCN(CC1)c1ncccn1.OC(=O)/C=C/C(=O)[O-] |
| Title of publication | 4-(Pyrimidin-2-yl)piperazin-1-ium (<i>E</i>)-3-carboxyprop-2-enoate |
| Authors of publication | Yamuna, Thammarse S.; Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o702 - o703 |
| a | 12.3425 ± 0.0005 Å |
| b | 7.0365 ± 0.0003 Å |
| c | 14.7178 ± 0.0006 Å |
| α | 90° |
| β | 94.213 ± 0.003° |
| γ | 90° |
| Cell volume | 1274.76 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239594.cif 2239594.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239594.cif 2239594.hkl |
| 181314 | 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 2/23/95. |
2239594.cif 2239594.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. |
2239594.cif 2239594.hkl |
| 114414 | 2014-05-24 | cif/ hkl/ Adding structures of 2239594 via cif-deposit CGI script. |
2239594.cif 2239594.hkl |
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Users of the data should acknowledge the original authors of the
structural data.