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Information card for entry 2236792
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| Coordinates | 2236792.cif |
|---|---|
| Structure factors | 2236792.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>E</i>)-<i>N</i>-Methyl-2-[(2<i>E</i>)-3-phenylprop-2-en-1- ylidene]hydrazinecarbothioamide |
|---|---|
| Formula | C11 H13 N3 S |
| Calculated formula | C11 H13 N3 S |
| SMILES | S=C(N/N=C/C=C/c1ccccc1)NC |
| Title of publication | (2<i>E</i>)-<i>N</i>-Methyl-2-[(2<i>E</i>)-3-phenylprop-2-en-1-ylidene]hydrazinecarbothioamide |
| Authors of publication | Murali Krishna, P.; Anilkumar, G. N.; Hussain Reddy, K.; Kokila, M. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2842 |
| a | 5.5265 ± 0.0011 Å |
| b | 9.467 ± 0.0019 Å |
| c | 22.534 ± 0.005 Å |
| α | 90° |
| β | 91.206 ± 0.003° |
| γ | 90° |
| Cell volume | 1178.7 ± 0.4 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1497 |
| Weighted residual factors for all reflections included in the refinement | 0.1735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
2236792.cif 2236792.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. |
2236792.cif 2236792.hkl |
| 181289 | 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 2/23/67. |
2236792.cif 2236792.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. |
2236792.cif 2236792.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236792.cif 2236792.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. | 2236792.cif 2236792.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236792.cif 2236792.hkl |
| 70401 | 2012-12-21 | cif/ Adding structures of 2236792 via cif-deposit CGI script. |
2236792.cif |
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Users of the data should acknowledge the original authors of the
structural data.