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Information card for entry 2020729
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| Coordinates | 2020729.cif |
|---|---|
| Structure factors | 2020729.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethylenediaminium 2,2'-thiodiacetate |
|---|---|
| Formula | C6 H14 N2 O4 S |
| Calculated formula | C6 H14 N2 O4 S |
| SMILES | C(=O)(CSCC(=O)[O-])[O-].C(C[NH3+])[NH3+] |
| Title of publication | Hydrogen-bonded assemblies in the molecular crystals of 2,2'-thiodiacetic acid with ethylenediamine and <i>o</i>-phenylenediamine |
| Authors of publication | Gomathi, V.; Theivarasu, C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 97 - 103 |
| a | 10.9626 ± 0.0005 Å |
| b | 10.2601 ± 0.0004 Å |
| c | 8.7673 ± 0.0004 Å |
| α | 90° |
| β | 91.421 ± 0.002° |
| γ | 90° |
| Cell volume | 985.82 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193923 (current) | 2017-03-05 | cif/ hkl/ Adding structures of 2020729, 2020730 via cif-deposit CGI script. |
2020729.cif 2020729.hkl |
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Users of the data should acknowledge the original authors of the
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