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Information card for entry 2239620
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| Coordinates | 2239620.cif |
|---|---|
| Structure factors | 2239620.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-2,5-Dimethylpiperazine-1,4-diium dinitrate |
|---|---|
| Formula | C6 H16 N4 O6 |
| Calculated formula | C6 H16 N4 O6 |
| SMILES | N(=O)(=O)[O-].[NH2+]1[C@@H](C[NH2+][C@H](C1)C)C.N(=O)(=O)[O-] |
| Title of publication | <i>trans</i>-2,5-Dimethylpiperazine-1,4-diium dinitrate |
| Authors of publication | Gatfaoui, Sofian; Roisnel, Thierry; Dhaouadi, Hassouna; Marouani, Houda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o725 |
| a | 7.0357 ± 0.0008 Å |
| b | 10.0277 ± 0.001 Å |
| c | 8.3112 ± 0.0008 Å |
| α | 90° |
| β | 116.149 ± 0.008° |
| γ | 90° |
| Cell volume | 526.36 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239620.cif 2239620.hkl |
| 181315 | 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 2/23/96. |
2239620.cif 2239620.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. |
2239620.cif 2239620.hkl |
| 115037 | 2014-06-02 | cif/ hkl/ Adding structures of 2239620 via cif-deposit CGI script. |
2239620.cif 2239620.hkl |
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Users of the data should acknowledge the original authors of the
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