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Information card for entry 2225444
Preview
| Coordinates | 2225444.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | diammonium hydrogen phosphate |
|---|---|
| Chemical name | diammonium hydrogen phosphate |
| Formula | H9 N2 O4 P |
| Calculated formula | H9 N2 O4 P |
| SMILES | OP(=O)([O-])[O-].[NH4+].[NH4+] |
| Title of publication | A new crystal modification of diammonium hydrogen phosphate, (NH~4~)~2~(HPO~4~) |
| Authors of publication | Kunz, Peter C.; Wetzel, Corinna; Spingler, Bernhard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | i26 - i27 |
| a | 11.2868 ± 0.0003 Å |
| b | 15.3466 ± 0.0004 Å |
| c | 6.41894 ± 0.00019 Å |
| α | 90° |
| β | 90.795 ± 0.003° |
| γ | 90° |
| Cell volume | 1111.74 ± 0.05 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.212 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225444.cif |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225444.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225444.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225444.cif |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225444.cif |
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Users of the data should acknowledge the original authors of the
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