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Information card for entry 2022769
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| Coordinates | 2022769.cif |
|---|---|
| Structure factors | 2022769.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C3 H F3 N2 O S |
| Calculated formula | C3 H F3 N2 O S |
| Title of publication | Synthesis and crystal structure studies of 5-(tri-fluoro-meth-yl)-1,3,4-thia-diazol-2(3<i>H</i>)-one at 180 K. |
| Authors of publication | Geetha, Doreswamy; Mohan Kumar, Thaluru M.; Anil Kumar, Haleyur G.; Shreenivas, Mellekatte T.; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 557 - 561 |
| a | 10.8996 ± 0.0007 Å |
| b | 13.97 ± 0.0008 Å |
| c | 14.1351 ± 0.0009 Å |
| α | 63.253 ± 0.002° |
| β | 71.16 ± 0.002° |
| γ | 67.954 ± 0.002° |
| Cell volume | 1750.38 ± 0.19 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285059 (current) | 2023-07-06 | cif/ Updating files of 2022769 Original log message: Adding full bibliography for 2022769.cif. |
2022769.cif 2022769.hkl |
| 283903 | 2023-05-20 | cif/ hkl/ Adding structures of 2022769 via cif-deposit CGI script. |
2022769.cif 2022769.hkl |
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Users of the data should acknowledge the original authors of the
structural data.