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Information card for entry 2235601
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| Coordinates | 2235601.cif |
|---|---|
| Structure factors | 2235601.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Ethyl-<i>N</i>- phenyl{[ethyl(phenyl)carbamothioyl]disulfanyl}carbothioamide |
|---|---|
| Formula | C18 H20 N2 S4 |
| Calculated formula | C18 H20 N2 S4 |
| SMILES | CCN(c1ccccc1)C(=S)SSC(=S)N(c1ccccc1)CC |
| Title of publication | <i>N</i>-Ethyl-<i>N</i>-phenyl{[ethyl(phenyl)carbamothioyl]disulfanyl}carbothioamide |
| Authors of publication | Ajibade, Peter A.; Ejelonu, Benjamin C.; Omondi, Bernard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2182 |
| a | 15.1923 ± 0.0002 Å |
| b | 11.5954 ± 0.0002 Å |
| c | 12.3762 ± 0.0002 Å |
| α | 90° |
| β | 115.039 ± 0.001° |
| γ | 90° |
| Cell volume | 1975.31 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (current) | 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 2/23/56. |
2235601.cif 2235601.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. |
2235601.cif 2235601.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235601.cif 2235601.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. | 2235601.cif 2235601.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235601.cif 2235601.hkl |
| 64072 | 2012-08-11 | cif/ Adding structures of 2235601 via cif-deposit CGI script. |
2235601.cif |
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Users of the data should acknowledge the original authors of the
structural data.