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Information card for entry 2237677
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| Coordinates | 2237677.cif |
|---|---|
| Structure factors | 2237677.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | sulfamethazine 3,5-dinitrosalicylate |
|---|---|
| Chemical name | 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate |
| Formula | C19 H18 N6 O9 S |
| Calculated formula | C19 H18 N6 O9 S |
| SMILES | S(=O)(=O)(Nc1[nH+]c(cc(n1)C)C)c1ccc(N)cc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O |
| Title of publication | 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o472 |
| a | 8.1691 ± 0.0003 Å |
| b | 32.0736 ± 0.0009 Å |
| c | 8.9869 ± 0.0003 Å |
| α | 90° |
| β | 112.258 ± 0.005° |
| γ | 90° |
| Cell volume | 2179.23 ± 0.15 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0836 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1509 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| 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. |
2237677.cif 2237677.hkl |
| 181298 | 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 2/23/76. |
2237677.cif 2237677.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. |
2237677.cif 2237677.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237677.cif 2237677.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237677.cif 2237677.hkl |
| 85424 | 2013-05-07 | cif/ Adding structures of 2237677 via cif-deposit CGI script. |
2237677.cif |
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Users of the data should acknowledge the original authors of the
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