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Information card for entry 2233251
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| Coordinates | 2233251.cif |
|---|---|
| Structure factors | 2233251.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-[(<i>E</i>)-3-(Hydroxyimino)butan-2-ylidene]-<i>N</i>- methylhydrazinecarbothioamide |
|---|---|
| Formula | C6 H12 N4 O S |
| Calculated formula | C6 H12 N4 O S |
| SMILES | S=C(N/N=C(/C(=N/O)C)C)NC |
| Title of publication | (<i>E</i>)-2-[(<i>E</i>)-3-(Hydroxyimino)butan-2-ylidene]-<i>N</i>-methylhydrazinecarbothioamide |
| 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 | 1 |
| Pages of publication | o184 |
| a | 5.5205 ± 0.0001 Å |
| b | 8.6077 ± 0.0002 Å |
| c | 9.565 ± 0.0002 Å |
| α | 79.75 ± 0.001° |
| β | 89.509 ± 0.001° |
| γ | 85.083 ± 0.001° |
| Cell volume | 445.607 ± 0.016 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233251.cif 2233251.hkl |
| 181254 | 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 2/23/32. |
2233251.cif 2233251.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. |
2233251.cif 2233251.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233251.cif 2233251.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. | 2233251.cif 2233251.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233251.cif 2233251.hkl |
| 32312 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233251 via cif-deposit CGI script. |
2233251.cif |
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Users of the data should acknowledge the original authors of the
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