Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558923
Preview
| Coordinates | 1558923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-Isopropylamino-6-methyl-5-phenyl-6H-1,3,4-selenadiazine |
|---|---|
| Formula | C13 H17 N3 Se |
| Calculated formula | C13 H N3 Se |
| SMILES | [Se]1C(C(=NN/C1=N/C(C)C)c1ccccc1)C |
| Title of publication | The Crystal Structures of 2-Isopropylamino-6-methyl-5-phenyl-6H-1,3,4-thiadiazine and 2-Isopropylamino-6-methyl-5-phenyl-6H-1,3,4-selenadiazine |
| Authors of publication | Szulzewsky, Klaus; Pfeiffer, Wolf-Diethard; Bulka, Ehrenfried; Rossberg, Harald; Schulz, Burghard |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1993 |
| Journal volume | 47 |
| Pages of publication | 302 - 306 |
| a | 19.533 ± 0.003 Å |
| b | 6.079 ± 0.002 Å |
| c | 12.241 ± 0.002 Å |
| α | 90° |
| β | 107.79 ± 0.02° |
| γ | 90° |
| Cell volume | 1384 ± 0.6 Å3 |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255691 (current) | 2020-08-27 | cif/ Adding structures of 1558923 via cif-deposit CGI script. |
1558923.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.