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Information card for entry 1551586
Preview
| Coordinates | 1551586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide |
|---|---|
| Chemical name | 1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide |
| Formula | C9 H8 F3 N3 S |
| Calculated formula | C9 H8 F3 N3 S |
| Title of publication | Crystal Structure of (<i>Z</i>)-1-[4-(Trifluoromethyl)benzylidene]thiosemicarbazide |
| Authors of publication | OSMAN, Uwaisulqarni M.; FARIZAL, Azieda Syafika N.; ARSHAD, Suhana; KADIR, Maisara Abdul |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2017 |
| Journal volume | 33 |
| Journal issue | 0 |
| Pages of publication | 3 |
| a | 7.0109 ± 0.0008 Å |
| b | 11.7862 ± 0.0013 Å |
| c | 14.9095 ± 0.0016 Å |
| α | 111.814 ± 0.002° |
| β | 91.72 ± 0.002° |
| γ | 101.036 ± 0.002° |
| Cell volume | 1115.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0848 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551586.cif |
| 216196 | 2019-06-20 | cif/ Adding structures of 1551586 via cif-deposit CGI script. |
1551586.cif |
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Users of the data should acknowledge the original authors of the
structural data.