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Information card for entry 2214340
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| Coordinates | 2214340.cif |
|---|---|
| Structure factors | 2214340.hkl |
| Original IUCr paper | HTML |
| Common name | mesna |
|---|---|
| Chemical name | Sodium 2-mercaptoethanesulfonate |
| Formula | C2 H5 Na O3 S2 |
| Calculated formula | C2 H5 Na O3 S2 |
| SMILES | SCCS(=O)(=O)[O-].[Na+] |
| Title of publication | Sodium 2-mercaptoethanesulfonate (mesna) |
| Authors of publication | Bambagiotti-Alberti, Massimo; Bruni, Bruno; Di Vaira, Massimo; Giannellini, Valerio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o1796 - o1796 |
| a | 6.1458 ± 0.0003 Å |
| b | 8.2749 ± 0.0004 Å |
| c | 24.2995 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1235.77 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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