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Information card for entry 2237272
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| Coordinates | 2237272.cif |
|---|---|
| Structure factors | 2237272.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-(4-nitrobenzyl)pyridinium 5-sulfosalicylate |
|---|---|
| Chemical name | 4-(4-Nitrobenzyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate |
| Formula | C19 H16 N2 O8 S |
| Calculated formula | C19 H16 N2 O8 S |
| SMILES | O=N(=O)c1ccc(Cc2cc[nH+]cc2)cc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O |
| Title of publication | 4-(4-Nitrobenzyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o206 |
| a | 7.4154 ± 0.0007 Å |
| b | 12.8896 ± 0.001 Å |
| c | 19.649 ± 0.002 Å |
| α | 90° |
| β | 92.848 ± 0.009° |
| γ | 90° |
| Cell volume | 1875.8 ± 0.3 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 | 0.1048 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1639 |
| Weighted residual factors for all reflections included in the refinement | 0.1726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| 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. |
2237272.cif 2237272.hkl |
| 181294 | 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 2/23/72. |
2237272.cif 2237272.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. |
2237272.cif 2237272.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. | 2237272.cif 2237272.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237272.cif 2237272.hkl |
| 75270 | 2013-03-09 | cif/ Adding structures of 2237272 via cif-deposit CGI script. |
2237272.cif |
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Users of the data should acknowledge the original authors of the
structural data.