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Information card for entry 2242486
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| Coordinates | 2242486.cif |
|---|---|
| Structure factors | 2242486.hkl |
| Original paper (by DOI) | HTML |
| Common name | barium acesulafame monohydrate |
|---|---|
| Chemical name | Aquabis(μ~3~-6-methyl-2,2-dioxo-1,2λ^6^,3-oxathiazin-4-olato)barium(II) |
| Formula | C8 H10 Ba N2 O9 S2 |
| Calculated formula | C8 H10 Ba N2 O9 S2 |
| SMILES | [Ba+2].[O-]C1=NS(=O)(=O)OC(=C1)C.[O-]C1=NS(=O)(=O)OC(=C1)C.O |
| Title of publication | Crystal structure of strontium and barium acesulafame (6-methyl-4-oxo-4<i>H</i>-1,2,3-oxathiazin-3-ide 2,2-dioxide) |
| Authors of publication | Nazarenko, Alexander Y. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 698 - 702 |
| a | 8.2086 ± 0.0005 Å |
| b | 18.8899 ± 0.0011 Å |
| c | 9.8999 ± 0.0006 Å |
| α | 90° |
| β | 99.5197 ± 0.001° |
| γ | 90° |
| Cell volume | 1513.94 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207568 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242486, 2242487 via cif-deposit CGI script. |
2242486.cif 2242486.hkl |
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Users of the data should acknowledge the original authors of the
structural data.