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Information card for entry 2240982
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| Coordinates | 2240982.cif |
|---|---|
| Structure factors | 2240982.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,5-Dimethylanilinium salicylate |
|---|---|
| Chemical name | 2,5-Dimethylanilinium 2-hydroxybenzoate |
| Formula | C15 H17 N O3 |
| Calculated formula | C15 H17 N O3 |
| SMILES | c1(ccccc1O)C(=O)[O-].c1(cc(ccc1C)C)[NH3+] |
| Title of publication | Crystal structure of 2,5-dimethylanilinium salicylate |
| Authors of publication | Mani, A.; Kumar, P. Praveen; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o643 - o644 |
| a | 6.9645 ± 0.0005 Å |
| b | 20.6924 ± 0.0014 Å |
| c | 9.292 ± 0.0007 Å |
| α | 90° |
| β | 95.738 ± 0.003° |
| γ | 90° |
| Cell volume | 1332.38 ± 0.17 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240982.cif 2240982.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240982.cif 2240982.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240982.cif 2240982.hkl |
| 153368 | 2015-08-13 | cif/ hkl/ Adding structures of 2240982 via cif-deposit CGI script. |
2240982.cif 2240982.hkl |
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Users of the data should acknowledge the original authors of the
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