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Information card for entry 2236052
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| Coordinates | 2236052.cif |
|---|---|
| Structure factors | 2236052.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethylammonium 5-carboxy-2-(1-oxo-1λ^5^-pyridin-2-yl)-1<i>H</i>-imidazole-4-carboxylate |
|---|---|
| Formula | C12 H14 N4 O5 |
| Calculated formula | C12 H14 N4 O5 |
| SMILES | C(=O)(c1c(C(=O)O)[nH]c(c2ccccn2=O)n1)[O-].C[NH2+]C |
| Title of publication | Dimethylammonium 5-carboxy-2-(1-oxo-1λ^5^-pyridin-2-yl)-1<i>H</i>-imidazole-4-carboxylate |
| Authors of publication | Dai, Chuntao; Nie, Jianhua; Lin, Yuehua; Wang, Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2600 |
| a | 10.969 ± 0.0018 Å |
| b | 17.305 ± 0.003 Å |
| c | 8.016 ± 0.0013 Å |
| α | 90° |
| β | 120.901 ± 0.002° |
| γ | 90° |
| Cell volume | 1305.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236052.cif 2236052.hkl |
| 181282 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/60. |
2236052.cif 2236052.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236052.cif 2236052.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236052.cif 2236052.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236052.cif 2236052.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236052.cif 2236052.hkl |
| 66141 | 2012-09-06 | cif/ Adding structures of 2236052 via cif-deposit CGI script. |
2236052.cif |
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Users of the data should acknowledge the original authors of the
structural data.