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Information card for entry 2021062
Preview
| Coordinates | 2021062.cif |
|---|---|
| Structure factors | 2021062.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethanolaminium 4-[(pyrimidin-2-ylazanidyl)sulfonyl]aniline monohydrate |
|---|---|
| Formula | C12 H19 N5 O4 S |
| Calculated formula | C12 H19 N5 O4 S |
| SMILES | S(=O)([O-])(=Nc1ncccn1)c1ccc(N)cc1.OCC[NH3+].O |
| Title of publication | Salt forms of sulfadiazine with alkali metal and organic cations |
| Authors of publication | Campbell, Gemma; Fisher, Rebecca; Kennedy, Alan R.; King, Nathan L. C.; Spiteri, Rebecca |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 12.7755 ± 0.0004 Å |
| b | 9.8979 ± 0.0004 Å |
| c | 11.5366 ± 0.0004 Å |
| α | 90° |
| β | 93.508 ± 0.003° |
| γ | 90° |
| Cell volume | 1456.08 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021062.cif 2021062.hkl |
| 206980 | 2018-03-16 | cif/ hkl/ Adding structures of 2021057, 2021058, 2021059, 2021060, 2021061, 2021062 via cif-deposit CGI script. |
2021062.cif 2021062.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.