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Information card for entry 2229689
Preview
| Coordinates | 2229689.cif |
|---|---|
| Structure factors | 2229689.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(2-Hydroxyphenyl)-1-{(<i>E</i>)-[1-(pyrazin-2-yl)ethylidene]amino}thiourea monohydrate |
|---|---|
| Formula | C13 H15 N5 O2 S |
| Calculated formula | C13 H15 N5 O2 S |
| SMILES | S=C(Nc1ccccc1O)N/N=C(/c1cnccn1)C.O |
| Title of publication | 3-(2-Hydroxyphenyl)-1-{(<i>E</i>)-[1-(pyrazin-2-yl)ethylidene]amino}thiourea monohydrate |
| Authors of publication | Normaya, Erna; Farina, Yang; Halim, Siti Nadiah Abd; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o943 - o944 |
| a | 7.9808 ± 0.0005 Å |
| b | 11.7557 ± 0.0008 Å |
| c | 16.416 ± 0.0011 Å |
| α | 99.638 ± 0.001° |
| β | 94.128 ± 0.001° |
| γ | 109.2 ± 0.001° |
| Cell volume | 1420.54 ± 0.16 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2229689.cif 2229689.hkl |
| 181217 | 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 2/22/96. |
2229689.cif 2229689.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. |
2229689.cif 2229689.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229689.cif 2229689.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. | 2229689.cif 2229689.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229689.cif 2229689.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229689.cif 2229689.hkl |
| 19155 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229689 via cif-deposit CGI script. |
2229689.cif |
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Users of the data should acknowledge the original authors of the
structural data.