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Information card for entry 2239840
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| Coordinates | 2239840.cif |
|---|---|
| Structure factors | 2239840.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-1,3,4-thiadiazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C2 H3 N3 O S |
| Calculated formula | C2 H3 N3 O S |
| SMILES | S1C(=O)NN=C1N |
| Title of publication | Crystal structure of a monoclinic polymorph of 5-amino-1,3,4-thiadiazol-2(3<i>H</i>)-one |
| Authors of publication | Kim, Namhun; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o922 |
| a | 3.8182 ± 0.0003 Å |
| b | 10.8166 ± 0.0007 Å |
| c | 21.8043 ± 0.0015 Å |
| α | 90° |
| β | 91.015 ± 0.004° |
| γ | 90° |
| Cell volume | 900.38 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239840.cif 2239840.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239840.cif 2239840.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239840.cif 2239840.hkl |
| 121822 | 2014-08-10 | cif/ hkl/ Adding structures of 2239840 via cif-deposit CGI script. |
2239840.cif 2239840.hkl |
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Users of the data should acknowledge the original authors of the
structural data.