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Information card for entry 2021059
Preview
| Coordinates | 2021059.cif |
|---|---|
| Structure factors | 2021059.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Poly[diaqua{μ~3~-4-[(pyrimidin-2-ylazanidyl)sulfonyl]aniline}potassium(I)] |
|---|---|
| Formula | C10 H13 K N4 O4 S |
| Calculated formula | C10 H13 K N4 O4 S |
| 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 | 8.8503 ± 0.0007 Å |
| b | 9.6385 ± 0.0004 Å |
| c | 15.9734 ± 0.0007 Å |
| α | 92.35 ± 0.004° |
| β | 95.186 ± 0.004° |
| γ | 94.209 ± 0.004° |
| Cell volume | 1351.79 ± 0.14 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0858 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1421 |
| Weighted residual factors for all reflections included in the refinement | 0.1573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2021059.cif 2021059.hkl |
| 206980 | 2018-03-16 | cif/ hkl/ Adding structures of 2021057, 2021058, 2021059, 2021060, 2021061, 2021062 via cif-deposit CGI script. |
2021059.cif 2021059.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.