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Information card for entry 2240835
Preview
| Coordinates | 2240835.cif |
|---|---|
| Structure factors | 2240835.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-Methylbenzyl <i>N</i>'-[(thiophen-2-yl)methylidene]hydrazinecarbodithioate |
|---|---|
| Chemical name | [({[(4-Methylphenyl)methyl]sulfanyl}methanethioyl)amino][1-(thiophen-2-yl)ethylidene]amine |
| Formula | C15 H16 N2 S3 |
| Calculated formula | C15 H16 N2 S3 |
| SMILES | S(C(=S)N/N=C(C)/c1sccc1)Cc1ccc(C)cc1 |
| Title of publication | Crystal structure of 4-methylbenzyl <i>N</i>'-[(thiophen-2-yl)methylidene]hydrazinecarbodithioate |
| Authors of publication | binti Ramli, Syahirah; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o475 - o476 |
| a | 5.6956 ± 0.0004 Å |
| b | 14.3424 ± 0.0009 Å |
| c | 18.9255 ± 0.0011 Å |
| α | 90° |
| β | 90.263 ± 0.005° |
| γ | 90° |
| Cell volume | 1545.98 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54182 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240835.cif 2240835.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240835.cif 2240835.hkl |
| 139203 | 2015-06-14 | cif/ hkl/ Adding structures of 2240835 via cif-deposit CGI script. |
2240835.cif 2240835.hkl |
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Users of the data should acknowledge the original authors of the
structural data.