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Information card for entry 1544585
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| Coordinates | 1544585.cif |
|---|---|
| Structure factors | 1544585.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Methylpyridinium 2-carboxy-6-nitrobenzoate |
|---|---|
| Formula | C14 H12 N2 O6 |
| Calculated formula | C14 H12 N2 O6 |
| SMILES | c1(cccc(c1C(=O)[O-])C(=O)O)N(=O)=O.c1cc(cc[nH+]1)C |
| Title of publication | 4-Methylpyridinium 2-carboxy-6-nitrobenzoate |
| Authors of publication | Devi, S. Reena; Kalaiyarasi, S.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161803 |
| a | 7.683 ± 0.005 Å |
| b | 17.309 ± 0.006 Å |
| c | 11.172 ± 0.005 Å |
| α | 90° |
| β | 109.26 ± 0.005° |
| γ | 90° |
| Cell volume | 1402.6 ± 1.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1051 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1544585.cif 1544585.hkl |
| 188505 | 2016-11-16 | cif/ hkl/ Adding structures of 1544585 via cif-deposit CGI script. |
1544585.cif 1544585.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.