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Information card for entry 2226252
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| Coordinates | 2226252.cif |
|---|---|
| Structure factors | 2226252.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2,3,4-Trihydroxybenzylidene)thiosemicarbazide |
|---|---|
| Formula | C8 H9 N3 O3 S |
| Calculated formula | C8 H9 N3 O3 S |
| SMILES | NC(=S)N/N=C/c1ccc(c(c1O)O)O |
| Title of publication | 1-(2,3,4-Trihydroxybenzylidene)thiosemicarbazide |
| Authors of publication | Shawish, Hana Bashir; Maah, M. Jamil; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1278 |
| a | 10.3121 ± 0.001 Å |
| b | 11.8797 ± 0.0012 Å |
| c | 12.4037 ± 0.0012 Å |
| α | 68.969 ± 0.001° |
| β | 87.487 ± 0.001° |
| γ | 77.161 ± 0.001° |
| Cell volume | 1381.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226252.cif 2226252.hkl |
| 181183 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/62. |
2226252.cif 2226252.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226252.cif 2226252.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226252.cif 2226252.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226252.cif 2226252.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226252.cif 2226252.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226252.cif 2226252.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226252.cif 2226252.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226252.cif |
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Users of the data should acknowledge the original authors of the
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