Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242090
Preview
| Coordinates | 2242090.cif |
|---|---|
| Structure factors | 2242090.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-Methylbenzyl 2-[(<i>E</i>)-3-phenylallylidene]hydrazinecarbodithioate |
|---|---|
| Formula | C18 H18 N2 S2 |
| Calculated formula | C18 H18 N2 S2 |
| SMILES | S=C(SCc1ccc(cc1)C)N/N=C/C=C/c1ccccc1 |
| Title of publication | A cinnamaldehyde Schiff base of <i>S</i>-(4-methylbenzyl) dithiocarbazate: crystal structure, Hirshfeld surface analysis and computational study |
| Authors of publication | Yusof, Enis Nadia Md; Tahir, Mohamed I. M.; Ravoof, Thahira B. S. A.; Tan, Sang Loon; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 543 - 549 |
| a | 5.672 ± 0.0003 Å |
| b | 12.6288 ± 0.0007 Å |
| c | 13.469 ± 0.0008 Å |
| α | 62.451 ± 0.006° |
| β | 84.441 ± 0.005° |
| γ | 88.93 ± 0.005° |
| Cell volume | 851 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194411 (current) | 2017-03-22 | cif/ hkl/ Adding structures of 2242090 via cif-deposit CGI script. |
2242090.cif 2242090.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.