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Information card for entry 1544194
Preview
| Coordinates | 1544194.cif |
|---|---|
| Structure factors | 1544194.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Aminopyridinium 2,4-dinitrophenolate |
|---|---|
| Formula | C11 H10 N4 O5 |
| Calculated formula | C11 H10 N4 O5 |
| SMILES | c1(cc(c([O-])cc1)N(=O)=O)N(=O)=O.c1(cccc[nH+]1)N |
| Title of publication | 2-Aminopyridinium 2,4-dinitrophenolate |
| Authors of publication | Devi, S. Reena; Akilan, R.; Kumar, R. Mohan; Ganesh, T.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161489 |
| a | 7.6303 ± 0.0002 Å |
| b | 9.3142 ± 0.0003 Å |
| c | 17.2518 ± 0.0005 Å |
| α | 90.339 ± 0.002° |
| β | 99.468 ± 0.002° |
| γ | 99.556 ± 0.003° |
| Cell volume | 1191.91 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1159 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544194.cif 1544194.hkl |
| 186758 | 2016-09-24 | cif/ hkl/ Adding structures of 1544194 via cif-deposit CGI script. |
1544194.cif 1544194.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.