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Information card for entry 2236072
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| Coordinates | 2236072.cif |
|---|---|
| Structure factors | 2236072.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Benzyl 3-[(<i>E</i>)-(furan-2-yl)methylidene]-2-methyldithiocarbazate |
|---|---|
| Formula | C14 H14 N2 O S2 |
| Calculated formula | C14 H14 N2 O S2 |
| SMILES | S=C(N(/N=C/c1ccco1)C)SCc1ccccc1 |
| Title of publication | Benzyl 3-[(<i>E</i>)-(furan-2-yl)methylidene]-2-methyldithiocarbazate |
| Authors of publication | Dey, Benu K.; Suarez, Sebastian; Ganguly, Biplab; Doctorovich, Fabio; Roy, Tapashi G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2752 |
| a | 6.0415 ± 0.0003 Å |
| b | 20.484 ± 0.0011 Å |
| c | 11.8959 ± 0.0007 Å |
| α | 90° |
| β | 101.601 ± 0.005° |
| γ | 90° |
| Cell volume | 1442.09 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2236072.cif 2236072.hkl |
| 181282 | 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 2/23/60. |
2236072.cif 2236072.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. |
2236072.cif 2236072.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236072.cif 2236072.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. | 2236072.cif 2236072.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. |
2236072.cif 2236072.hkl |
| 69611 | 2012-12-21 | cif/ Adding structures of 2236072 via cif-deposit CGI script. |
2236072.cif |
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Users of the data should acknowledge the original authors of the
structural data.