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Information card for entry 8106461
Preview
| Coordinates | 8106461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H7 N O4 S2 |
|---|---|
| Calculated formula | C5 H7 N O4 S2 |
| SMILES | S1CC(=O)N(C1=S)CC(=O)O.O |
| Title of publication | Crystal structure of 2-(4-oxo-2-thioxothiazolidin-3-yl)acetic acid monohydrate, C5H7NO4S2 |
| Authors of publication | Barakat, Assem; Ali, M.; Al-Majid, Abdullah Mohammed; Ghabbour, Hazem A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 1 |
| Pages of publication | 141 - 142 |
| a | 4.8114 ± 0.0002 Å |
| b | 12.1265 ± 0.0005 Å |
| c | 14.2881 ± 0.0006 Å |
| α | 90° |
| β | 92.845 ± 0.001° |
| γ | 90° |
| Cell volume | 832.62 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280327 (current) | 2023-01-13 | cif/ Adding structures of 8106461 via cif-deposit CGI script. |
8106461.cif |
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Users of the data should acknowledge the original authors of the
structural data.