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Information card for entry 2019499
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| Coordinates | 2019499.cif |
|---|---|
| Structure factors | 2019499.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | ammonium 4-nitrobenzoate dihydrate |
|---|---|
| Chemical name | Ammonium 4-nitrobenzoate dihydrate |
| Formula | C7 H12 N2 O6 |
| Calculated formula | C7 H12 N2 O6 |
| SMILES | O=C([O-])c1ccc(N(=O)=O)cc1.O.O.[NH4+] |
| Title of publication | Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-dinitrobenzoic acid, 4-nitrobenzoic acid and 2,4-dichlorobenzoic acid |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 315 - 319 |
| a | 5.9948 ± 0.0004 Å |
| b | 6.9049 ± 0.0005 Å |
| c | 23.8977 ± 0.0015 Å |
| α | 90° |
| β | 93.523 ± 0.006° |
| γ | 90° |
| Cell volume | 987.34 ± 0.12 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019499.cif 2019499.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019499.cif 2019499.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019499.cif 2019499.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019499.cif 2019499.hkl |
| 110648 | 2014-04-19 | cif/ hkl/ Adding structures of 2019498, 2019499, 2019500 via cif-deposit CGI script. |
2019499.cif 2019499.hkl |
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