Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559126
Preview
| Coordinates | 1559126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,3'-Dimethyl-5,5'-diphenyl-4,4'-bi-4H-1,2,4-triazole |
|---|---|
| Formula | C18 H16 N6 |
| Calculated formula | C18 N6 |
| SMILES | n1(n2c(nnc2c2ccccc2)C)c(nnc1c1ccccc1)C |
| Title of publication | Synthesis and X-Ray Structure of 3,3'-Dimethyl-5,5'-diphenyl-4,4'-bi-4H-1,2,4-triazole |
| Authors of publication | Carlsen, Per H. J.; Iversen, Erik H.; Samuelsen, Emil J.; Helgesson, Goran; Jagner, Susan |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1992 |
| Journal volume | 46 |
| Pages of publication | 200 - 204 |
| a | 9.072 ± 0.006 Å |
| b | 11.393 ± 0.012 Å |
| c | 15.698 ± 0.003 Å |
| α | 90° |
| β | 96.6 ± 0.03° |
| γ | 90° |
| Cell volume | 1612 ± 2 Å3 |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| 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 |
|---|---|---|---|
| 256570 (current) | 2020-09-21 | cif/ Adding structures of 1559126 via cif-deposit CGI script. |
1559126.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.