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Information card for entry 2243258
Preview
| Coordinates | 2243258.cif |
|---|---|
| Structure factors | 2243258.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: |
|---|---|
| Formula | C13 H18 N2 O S2 |
| Calculated formula | C13 H18 N2 O S2 |
| SMILES | S=C(SCCCC)N/N=C/c1ccc(OC)cc1 |
| Title of publication | (<i>E</i>)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Rusli, Aqilah Fasihah; Kwong, Huey Chong; Crouse, Karen A.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 208 - 213 |
| a | 4.7131 ± 0.0003 Å |
| b | 11.6998 ± 0.0008 Å |
| c | 13.5696 ± 0.0008 Å |
| α | 85.225 ± 0.005° |
| β | 81.139 ± 0.005° |
| γ | 87.379 ± 0.005° |
| Cell volume | 736.35 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247005 (current) | 2020-01-18 | cif/ hkl/ Adding structures of 2243258 via cif-deposit CGI script. |
2243258.cif 2243258.hkl |
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Users of the data should acknowledge the original authors of the
structural data.