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Information card for entry 2311832
Preview
| Coordinates | 2311832.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-{[(4-Azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium tetrafluoroborate monohydrate |
|---|---|
| Formula | C10 H13 B F4 N4 O3 S |
| Calculated formula | C10 H13 B F4 N4 O3 S |
| SMILES | S(=O)(=O)(N=C1NC=CC=N1)c1ccc([NH3+])cc1.[B](F)(F)(F)[F-].O |
| Title of publication | Eight salt forms of sulfadiazine. |
| Authors of publication | Buist, Amanda R.; Dennany, Lynn; Kennedy, Alan R.; Manzie, Craig; McPhie, Katherine; Walker, Brandon |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 9 |
| Pages of publication | 900 - 907 |
| a | 5.8539 ± 0.0001 Å |
| b | 11.3629 ± 0.0003 Å |
| c | 21.208 ± 0.0006 Å |
| α | 90° |
| β | 90.982 ± 0.002° |
| γ | 90° |
| Cell volume | 1410.49 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311832.cif |
| 246129 | 2019-12-26 | cif/ Adding structures of 2311828, 2311829, 2311830, 2311831, 2311832, 2311833, 2311834, 2311835 via cif-deposit CGI script. |
2311832.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.