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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

cif

Crystallographic Information File (CIF)
Contains datablocks nnnsme, global

fcf

Structure factor file (CIF format)
Contains datablock nnnsme

CCDC reference: 129858

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