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Information card for entry 2023031
Preview
| Coordinates | 2023031.cif |
|---|---|
| Structure factors | 2023031.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[sodium-μ~3~-2-[(4-methanesulfonyl-2-nitrophenyl)carbonyl]-3-oxocyclohex-1-en-1-olato] ethanol monosolvate] |
|---|---|
| Formula | C18 H24 N Na O9 S |
| Calculated formula | C18 H24 N Na O9 S |
| Title of publication | Crystal structure of the sodium salt of mesotrione: a triketone herbicide. |
| Authors of publication | Bereziuk, Olha; Gubina, Kateryna; Trush, Viktor; Ovchynnikov, Vladimir |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 3 |
| Pages of publication | 296 - 299 |
| a | 9.9014 ± 0.0005 Å |
| b | 10.7214 ± 0.0006 Å |
| c | 11.9401 ± 0.0006 Å |
| α | 69.789 ± 0.003° |
| β | 71.074 ± 0.003° |
| γ | 66.439 ± 0.003° |
| Cell volume | 1064.45 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.071 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291116 (current) | 2024-04-06 | cif/ Updating files of 2023031 Original log message: Adding full bibliography for 2023031.cif. |
2023031.cif 2023031.hkl |
| 289859 | 2024-02-17 | cif/ hkl/ Adding structures of 2023031 via cif-deposit CGI script. |
2023031.cif 2023031.hkl |
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Users of the data should acknowledge the original authors of the
structural data.