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Information card for entry 2238379
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| Coordinates | 2238379.cif |
|---|---|
| Structure factors | 2238379.hkl |
| Original IUCr paper | HTML |
| 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 | 1-Benzoyl-4-thiobiuret |
| Authors of publication | Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1327 |
| a | 5.6616 ± 0.0001 Å |
| b | 7.8407 ± 0.0002 Å |
| c | 11.7631 ± 0.0003 Å |
| α | 97.169 ± 0.002° |
| β | 94.992 ± 0.003° |
| γ | 101.39 ± 0.002° |
| Cell volume | 504.53 ± 0.02 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.873 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 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 2/23/83. |
2238379.cif 2238379.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. |
2238379.cif 2238379.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238379.cif 2238379.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238379.cif 2238379.hkl |
| 88222 | 2013-09-04 | cif/ Adding structures of 2238379 via cif-deposit CGI script. |
2238379.cif |
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Users of the data should acknowledge the original authors of the
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