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Information card for entry 2241511
Preview
| Coordinates | 2241511.cif |
|---|---|
| Structure factors | 2241511.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>Z</i>)-4-Methylbenzyl 3-[1-(5-methylpyridin-2-yl)ethylidene]dithiocarbazate |
|---|---|
| Formula | C17 H19 N3 S2 |
| Calculated formula | C17 H19 N3 S2 |
| SMILES | S(C(=S)N/N=C(C)\c1ncc(C)cc1)Cc1ccc(C)cc1 |
| Title of publication | Crystal structure of (<i>Z</i>)-4-methylbenzyl 3-[1-(5-methylpyridin-2-yl)ethylidene]dithiocarbazate |
| Authors of publication | Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T.; Omar, Siti Aminah; Begum, Sharifa Zaithun; Tahir, Mohamed I. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1071 - o1072 |
| a | 9.0073 ± 0.0002 Å |
| b | 12.3856 ± 0.0002 Å |
| c | 7.5553 ± 0.0001 Å |
| α | 90° |
| β | 98.62 ± 0.002° |
| γ | 90° |
| Cell volume | 833.35 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241511.cif 2241511.hkl |
| 174764 | 2016-01-22 | cif/ hkl/ Adding structures of 2241511 via cif-deposit CGI script. |
2241511.cif 2241511.hkl |
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Users of the data should acknowledge the original authors of the
structural data.