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Information card for entry 2018954
Preview
| Coordinates | 2018954.cif |
|---|---|
| Structure factors | 2018954.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | triammonium 5-sulfosalicylate |
|---|---|
| Chemical name | Triammonium 3-carboxy-4-hydroxybenzenesulfonate 3-carboxylato-4-hydroxybenzenesulfonate |
| Formula | C14 H21 N3 O12 S2 |
| Calculated formula | C14 H21 N3 O12 S2 |
| SMILES | [NH4+].[NH4+].[NH4+].c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)[O-].c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O |
| Title of publication | Hydrogen bonding in two ammonium salts of 5-sulfosalicylic acid: ammonium 3-carboxy-4-hydroxybenzenesulfonate monohydrate and triammonium 3-carboxy-4-hydroxybenzenesulfonate 3-carboxylato-4-hydroxybenzenesulfonate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 534 - 537 |
| a | 18.7682 ± 0.0008 Å |
| b | 5.0027 ± 0.0002 Å |
| c | 21.2122 ± 0.001 Å |
| α | 90° |
| β | 101.99 ± 0.004° |
| γ | 90° |
| Cell volume | 1948.2 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018954.cif 2018954.hkl |
| 180858 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018954.cif 2018954.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018954.cif 2018954.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. |
2018954.cif 2018954.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018954.cif 2018954.hkl |
| 86487 | 2013-07-11 | cif/ Adding structures of 2018953, 2018954 via cif-deposit CGI script. |
2018954.cif |
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Users of the data should acknowledge the original authors of the
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