Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557982
Preview
| Coordinates | 1557982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-Methy1-3,5-dipheny1-4H-1,2,4-triazole |
|---|---|
| Formula | C15 H13 N3 |
| Calculated formula | C15 N3 |
| SMILES | Cn1c(c2ccccc2)nnc1c1ccccc1 |
| Title of publication | Transition States in the Crystalline Phase? Thermal Rearrangements of Solid 4H-1,2,4-Triazoles |
| Authors of publication | Carlsen, Per H. J.; Jorgensen, Kare B.; Gautun, Odd Reidar; Jagner, Susan; Hakansson, Mikael |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1995 |
| Journal volume | 49 |
| Pages of publication | 676 - 682 |
| a | 11.345 ± 0.005 Å |
| b | 26.057 ± 0.002 Å |
| c | 4.057 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1199.3 ± 0.8 Å3 |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| 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 |
|---|---|---|---|
| 251362 (current) | 2020-05-01 | cif/ Adding structures of 1557982 via cif-deposit CGI script. |
1557982.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.