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Information card for entry 2240455
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| Coordinates | 2240455.cif |
|---|---|
| Structure factors | 2240455.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>S</i>-Hexyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate |
|---|---|
| Formula | C15 H22 N2 O S2 |
| Calculated formula | C15 H22 N2 O S2 |
| SMILES | S=C(SCCCCCC)N/N=C/c1ccc(OC)cc1 |
| Title of publication | Crystal structure of <i>S</i>-hexyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate |
| Authors of publication | Begum, M. S.; Howlader, M. B. H.; Miyatake, R.; Zangrando, E.; Sheikh, M. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o199 |
| a | 4.55596 ± 0.00008 Å |
| b | 12.4224 ± 0.0003 Å |
| c | 14.9619 ± 0.0003 Å |
| α | 75.73 ± 0.0009° |
| β | 84.7599 ± 0.001° |
| γ | 84.6141 ± 0.0009° |
| Cell volume | 814.99 ± 0.03 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240455.cif 2240455.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240455.cif 2240455.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240455.cif 2240455.hkl |
| 132451 | 2015-02-26 | cif/ hkl/ Adding structures of 2240455 via cif-deposit CGI script. |
2240455.cif 2240455.hkl |
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Users of the data should acknowledge the original authors of the
structural data.