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Information card for entry 2311529
Preview
| Coordinates | 2311529.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(3-Methylphenyl)ethoxycarbothioamide |
|---|---|
| Formula | C10 H13 N O S |
| Calculated formula | C10 H13 N O S |
| SMILES | S=C(OCC)Nc1cccc(c1)C |
| Title of publication | A new monoclinic polymorph of <i>N</i>-(3-methyl-phen-yl)eth-oxy-carbo-thio-amide: crystal structure and Hirshfeld surface analysis. |
| Authors of publication | Jotani, Mukesh M.; Yeo, Chien Ing; Tiekink, Edward R. T. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1889 - 1897 |
| a | 14.3999 ± 0.0005 Å |
| b | 7.0388 ± 0.0003 Å |
| c | 19.9725 ± 0.0007 Å |
| α | 90° |
| β | 91.727 ± 0.003° |
| γ | 90° |
| Cell volume | 2023.45 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245960 (current) | 2019-12-25 | cif/ Adding structures of 2311529 via cif-deposit CGI script. |
2311529.cif |
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