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Information card for entry 2235927
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| Coordinates | 2235927.cif |
|---|---|
| Structure factors | 2235927.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>-Ethyl-2-[(<i>E</i>)-3-(hydroxyimino)butan-2- ylidene]hydrazinecarbothioamide |
|---|---|
| Formula | C7 H14 N4 O S |
| Calculated formula | C7 H14 N4 O S |
| SMILES | S=C(N/N=C(/C(=N/O)C)C)NCC |
| Title of publication | (<i>E</i>)-<i>N</i>-Ethyl-2-[(<i>E</i>)-3-(hydroxyimino)butan-2-ylidene]hydrazinecarbothioamide |
| Authors of publication | Abduelftah, Halema Shaban; Ali, Amna Qasem; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2552 |
| a | 5.7065 ± 0.0002 Å |
| b | 9.0632 ± 0.0003 Å |
| c | 10.7109 ± 0.0004 Å |
| α | 71.309 ± 0.001° |
| β | 76.318 ± 0.001° |
| γ | 86.42 ± 0.001° |
| Cell volume | 509.8 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| 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 |
|---|---|---|---|
| 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. |
2235927.cif 2235927.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235927.cif 2235927.hkl |
| 181281 | 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 2/23/59. |
2235927.cif 2235927.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. |
2235927.cif 2235927.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235927.cif 2235927.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. | 2235927.cif 2235927.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235927.cif 2235927.hkl |
| 66009 | 2012-09-06 | cif/ Adding structures of 2235927 via cif-deposit CGI script. |
2235927.cif |
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Users of the data should acknowledge the original authors of the
structural data.