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Information card for entry 2104759
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| Coordinates | 2104759.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 2NA SA double salt |
|---|---|
| Formula | H16 N6 O10 S |
| Calculated formula | H16 N6 O10 S |
| SMILES | S(=O)(=O)([O-])[O-].O=N(=O)[O-].O=N(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+] |
| Title of publication | Structures of relevant ammonium salts in fertilizers |
| Authors of publication | Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 3 |
| Pages of publication | 358 - 365 |
| a | 10.3178 ± 0.0002 Å |
| b | 11.4014 ± 0.0002 Å |
| c | 10.2567 ± 0.0002 Å |
| α | 90° |
| β | 105.956 ± 0.001° |
| γ | 90° |
| Cell volume | 1160.09 ± 0.04 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104759.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104759.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104759.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104759.cif |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2104759.cif |
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Users of the data should acknowledge the original authors of the
structural data.