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Information card for entry 2241916
Preview
| Coordinates | 2241916.cif |
|---|---|
| Structure factors | 2241916.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dibutylazanium 2-amino-4-nitrobenzoate |
|---|---|
| Formula | C15 H25 N3 O4 |
| Calculated formula | C15 H25 N3 O4 |
| SMILES | [O-]C(=O)c1c(N)cc(N(=O)=O)cc1.[NH2+](CCCC)CCCC |
| 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 | 11.1615 ± 0.0003 Å |
| b | 12.5172 ± 0.0004 Å |
| c | 13.2399 ± 0.0004 Å |
| α | 82.405 ± 0.001° |
| β | 78.107 ± 0.002° |
| γ | 70.915 ± 0.002° |
| Cell volume | 1706.36 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1058 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2241916.cif 2241916.hkl |
| 187744 | 2016-11-02 | cif/ hkl/ Adding structures of 2241915, 2241916 via cif-deposit CGI script. |
2241916.cif 2241916.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.