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Information card for entry 2240983
Preview
| Coordinates | 2240983.cif |
|---|---|
| Structure factors | 2240983.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>S</i>-(4-Methylbenzyl) piperidinedithiocarbamate |
|---|---|
| Formula | C14 H19 N S2 |
| Calculated formula | C14 H19 N S2 |
| SMILES | S(Cc1ccc(C)cc1)C(=S)N1CCCCC1 |
| Title of publication | Crystal structure of <i>S</i>-(4-methylbenzyl) piperidinedithiocarbamate |
| Authors of publication | Rahima, Z. A.; Abdul Halim, Siti Nadiah; How, Fiona N.-F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o647 |
| a | 6.3081 ± 0.0004 Å |
| b | 11.2191 ± 0.0007 Å |
| c | 19.8399 ± 0.0013 Å |
| α | 90° |
| β | 96.133 ± 0.005° |
| γ | 90° |
| Cell volume | 1396.06 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.15 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 | 0.117 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240983.cif 2240983.hkl |
| 153369 | 2015-08-13 | cif/ hkl/ Adding structures of 2240983 via cif-deposit CGI script. |
2240983.cif 2240983.hkl |
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Users of the data should acknowledge the original authors of the
structural data.