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Information card for entry 2238895
Preview
| Coordinates | 2238895.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-Benzoyl-4-thiobiuret |
|---|---|
| Chemical name | {[(Phenylformamido)carbonyl]amino}methanethioamide |
| Formula | C9 H9 N3 O2 S |
| Calculated formula | C9 H9 N3 O2 S |
| SMILES | O=C(c1ccccc1)NC(=O)NC(=S)N |
| Title of publication | A monoclinic polymorph of 1-benzoyl-4-thiobiuret |
| Authors of publication | Kim, Namhun; Kim, Haneol; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1760 |
| a | 14.4259 ± 0.0014 Å |
| b | 6.6145 ± 0.0006 Å |
| c | 21.722 ± 0.002 Å |
| α | 90° |
| β | 94.166 ± 0.003° |
| γ | 90° |
| Cell volume | 2067.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0834 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238895.cif |
| 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. |
2238895.cif |
| 92270 | 2014-01-12 | cif/ Adding structures of 2238895 via cif-deposit CGI script. |
2238895.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.