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Information card for entry 1571269
Preview
| Coordinates | 1571269.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-Fluorobenzyl (<i>Z</i>)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate |
|---|---|
| Formula | C16 H12 F N3 O S2 |
| Calculated formula | C16 H12 F N3 O S2 |
| SMILES | S=C(SCc1ccc(F)cc1)N/N=C/1C(=O)Nc2c1cccc2 |
| Title of publication | 4-Fluorobenzyl (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate |
| Authors of publication | Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; McKay, Aidan P. |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | x240235 |
| a | 6.7949 ± 0.0002 Å |
| b | 6.9491 ± 0.0002 Å |
| c | 16.708 ± 0.0008 Å |
| α | 89.525 ± 0.003° |
| β | 82.547 ± 0.003° |
| γ | 82.347 ± 0.003° |
| Cell volume | 775.26 ± 0.05 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 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 | 0.131 |
| Residual factor for significantly intense reflections | 0.1056 |
| Weighted residual factors for significantly intense reflections | 0.2397 |
| Weighted residual factors for all reflections included in the refinement | 0.268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1571269.cif |
| 290617 | 2024-03-23 | cif/ Adding structures of 1571269 via cif-deposit CGI script. |
1571269.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.