organic compounds
The theoretical equilibrium and X-ray crystallographic structures of 3-methyl-1,2,4-triazine, C4H5N3S, show a high level of agreement. The calculated charge distributions are analysed for each of four conformers; that with lowest energy is present both in the solid and in mesitylene solution, as shown by dipole-moment measurements.
Supporting information
Crystallographic Information File (CIF) | |
Structure factor file (CIF format) |
CCDC reference: 129858