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Information card for entry 2241915
Preview
| Coordinates | 2241915.cif |
|---|---|
| Structure factors | 2241915.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethylazanium 2-amino-4-nitrobenzoate |
|---|---|
| Formula | C9 H13 N3 O4 |
| Calculated formula | C9 H13 N3 O4 |
| SMILES | O=C([O-])c1c(N)cc(N(=O)=O)cc1.[NH2+](C)C |
| Title of publication | Two dialkylammonium salts of 2-amino-4-nitrobenzoic acid: crystal structures and Hirshfeld surface analysis |
| Authors of publication | Wardell, James L.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1691 - 1699 |
| a | 11.2593 ± 0.0005 Å |
| b | 7.5563 ± 0.0002 Å |
| c | 13.0437 ± 0.0006 Å |
| α | 90° |
| β | 96.716 ± 0.002° |
| γ | 90° |
| Cell volume | 1102.13 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241915.cif 2241915.hkl |
| 187744 | 2016-11-02 | cif/ hkl/ Adding structures of 2241915, 2241916 via cif-deposit CGI script. |
2241915.cif 2241915.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.