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Information card for entry 2214290
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| Coordinates | 2214290.cif |
|---|---|
| Structure factors | 2214290.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-2-methylisothiazolin-3-one |
|---|---|
| Formula | C4 H4 Cl N O S |
| Calculated formula | C4 H4 Cl N O S |
| SMILES | C1(=O)C=C(Cl)SN1C |
| Title of publication | 5-Chloro-2-methylisothiazolin-3-one: intermolecular two-dimensional networks <i>via</i> unusual C—Cl···O=C interactions |
| Authors of publication | Kato, Masaru; Fujihara, Takashi; Yano, Daisaku; Nagasawa, Akira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3097 - o3097 |
| a | 8.029 ± 0.0016 Å |
| b | 13.978 ± 0.003 Å |
| c | 5.7375 ± 0.0011 Å |
| α | 90° |
| β | 107.812 ± 0.004° |
| γ | 90° |
| Cell volume | 613.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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