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Information card for entry 2234253
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| Coordinates | 2234253.cif |
|---|---|
| Structure factors | 2234253.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | (<i>E</i>)-{[(Benzylsulfanyl)methanethioyl](methyl)amino}(thiophen-2- ylmethylidene)amine |
|---|---|
| Chemical name | Benzyl 2-methyl-3-[(<i>E</i>)-(thiophen-2-yl)methylidene]dithiocarbazate |
| Formula | C14 H14 N2 S3 |
| Calculated formula | C14 H14 N2 S3 |
| SMILES | s1cccc1/C=N/N(C)C(=S)SCc1ccccc1 |
| Title of publication | Benzyl 2-methyl-3-[(<i>E</i>)-(thiophen-2-yl)methylidene]dithiocarbazate |
| Authors of publication | Hazari, Saroj K. S.; Dey, B. K.; Roy, Tapashi G.; Ganguly, B.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1216 |
| a | 6.0585 ± 0.0001 Å |
| b | 19.3774 ± 0.0005 Å |
| c | 12.5769 ± 0.0003 Å |
| α | 90° |
| β | 103.2 ± 0.002° |
| γ | 90° |
| Cell volume | 1437.49 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.031 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2234253.cif 2234253.hkl |
| 181264 | 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 2/23/42. |
2234253.cif 2234253.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. |
2234253.cif 2234253.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234253.cif 2234253.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. | 2234253.cif 2234253.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234253.cif 2234253.hkl |
| 55520 | 2012-05-05 | cif/ Adding structures of 2234253 via cif-deposit CGI script. |
2234253.cif |
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Users of the data should acknowledge the original authors of the
structural data.