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Information card for entry 2021057
Preview
| Coordinates | 2021057.cif |
|---|---|
| Structure factors | 2021057.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaqua{4-[(pyrimidin-2-ylazanidyl-κ<i>N</i>^1^)sulfonyl-κ<i>O</i>]aniline}lithium(I) |
|---|---|
| Formula | C10 H13 Li N4 O4 S |
| Calculated formula | C10 H13 Li N4 O4 S |
| SMILES | [Li]1(OS(=O)(=Nc2[n]1cccn2)c1ccc(N)cc1)([OH2])[OH2] |
| 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 | 11.5095 ± 0.0004 Å |
| b | 12.0788 ± 0.0005 Å |
| c | 9.5184 ± 0.0004 Å |
| α | 90° |
| β | 91.063 ± 0.003° |
| γ | 90° |
| Cell volume | 1323.03 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206980 (current) | 2018-03-16 | cif/ hkl/ Adding structures of 2021057, 2021058, 2021059, 2021060, 2021061, 2021062 via cif-deposit CGI script. |
2021057.cif 2021057.hkl |
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Users of the data should acknowledge the original authors of the
structural data.