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Information card for entry 1546923
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| Coordinates | 1546923.cif |
|---|---|
| Structure factors | 1546923.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Vinyl-4-imidazoline-2-thione |
|---|---|
| Formula | C5 H6 N2 S |
| Calculated formula | C5 H6 N2 S |
| SMILES | S=C1N(C=CN1)C=C |
| Title of publication | 1-Vinyl-4-imidazoline-2-thione |
| Authors of publication | Lampl, Martin; Laus, Gerhard; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | x171207 |
| a | 10.7775 ± 0.0003 Å |
| b | 9.6848 ± 0.0003 Å |
| c | 12.1792 ± 0.0004 Å |
| α | 90° |
| β | 108.139 ± 0.001° |
| γ | 90° |
| Cell volume | 1208.06 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546923.cif 1546923.hkl |
| 200067 | 2017-09-01 | cif/ hkl/ Adding structures of 1546923 via cif-deposit CGI script. |
1546923.cif 1546923.hkl |
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Users of the data should acknowledge the original authors of the
structural data.