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Information card for entry 2238988
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| Coordinates | 2238988.cif |
|---|---|
| Structure factors | 2238988.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methylbenzene-1,3-diammonium dinitrate |
|---|---|
| Formula | C7 H12 N4 O6 |
| Calculated formula | C7 H12 N4 O6 |
| SMILES | [NH3+]c1cccc([NH3+])c1C.O=N(=O)[O-].O=N(=O)[O-] |
| Title of publication | 2-Methylbenzene-1,3-diammonium dinitrate |
| Authors of publication | Ben Hassen, Dhouha; Rekik, Walid; Naïli, Houcine; Lis, Tadeusz; Grobelny, Roman |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o204 |
| a | 10.494 ± 0.003 Å |
| b | 7.417 ± 0.002 Å |
| c | 13.487 ± 0.004 Å |
| α | 90° |
| β | 91.46 ± 0.05° |
| γ | 90° |
| Cell volume | 1049.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.838 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238988.cif 2238988.hkl |
| 181308 | 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 2/23/89. |
2238988.cif 2238988.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. |
2238988.cif 2238988.hkl |
| 104820 | 2014-03-11 | cif/ hkl/ Adding structures of 2238988 via cif-deposit CGI script. |
2238988.cif 2238988.hkl |
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Users of the data should acknowledge the original authors of the
structural data.