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Information card for entry 2108566
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| Coordinates | 2108566.cif |
|---|---|
| Structure factors | 2108566.hkl |
| Original paper (by DOI) | HTML |
| Common name | Sodium Saccharinate 1.875-Hydrate |
|---|---|
| Chemical name | Sodium Saccharinate 1.875-Hydrate |
| Formula | C7 H7.75 N Na O4.875 S |
| Calculated formula | C7 H7.57861 N Na O4.875 S |
| Title of publication | On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace |
| Authors of publication | Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| a | 18.6212 ± 0.0001 Å |
| b | 28.4622 ± 0.0002 Å |
| c | 29.1642 ± 0.0002 Å |
| α | 90° |
| β | 93.4511 ± 0.0006° |
| γ | 90° |
| Cell volume | 15429 ± 0.17 Å3 |
| Cell temperature | 95 K |
| Ambient diffraction temperature | 95 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 | 0.0787 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0509 |
| Weighted residual factors for all reflections included in the refinement | 0.0547 |
| Goodness-of-fit parameter for significantly intense reflections | 1.8 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.57 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.56089 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245373 (current) | 2019-12-19 | cif/ hkl/ Adding structures of 2108566, 2108567 via cif-deposit CGI script. |
2108566.cif 2108566.hkl |
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Users of the data should acknowledge the original authors of the
structural data.