3-METHYLTHIO-1,2,4-TRIAZINE - A COMPARISON OF EXPERIMENTAL AND THEORETICAL STRUCTURES

Authors
PALMER MH PARSONS S SMITH S BLAKE AJ GUEST MF
Citation
Mh. Palmer et al., 3-METHYLTHIO-1,2,4-TRIAZINE - A COMPARISON OF EXPERIMENTAL AND THEORETICAL STRUCTURES, Acta crystallographica. Section C, Crystal structure communications, 54, 1998, pp. 550-553
Citations number
14
Categorie Soggetti
Crystallography
Journal title
Acta crystallographica. Section C, Crystal structure communications → ACNP
ISSN journal
01082701
Volume
54
Year of publication
1998
Part
4
Pages
550 - 553
Database
ISI
SICI code
0108-2701(1998)54:<550:3-ACOE>2.0.ZU;2-J
Abstract
;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 conforme rs; that with lowest energy is present both in the solid and in mesity lene solution, as shown by dipole-moment measurements.