3-Methyl-5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione, the role of weak non-bonding interactions in the structure packing

SEBASTIAN SUAREZ; HAZARI, SKS; BIPLAB GANGULY; FABIO DOCTOROVICH; TAPASHI G. ROY; RICARDO BAGGIO

ACTA CRYSTALLOGRAPHICA SECTION E

WILEY-BLACKWELL PUBLISHING, INC

Lugar: Londres; Año: 2012 vol. E68 p. 3045 - 3046

1600-5368

The title compound, C4H6N2S3, has two very similar molecules per asymmetric unit. The nine non-H atoms in each molecule are coplanar, both having comparable r.m.s. deviations of 0.002 A ˚ . The main interest in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding interactions of various kinds, viz. S S, C? H , ? [centroid?centroid distance = 3.8958 (13) A ˚ ] and C?S [3.7271 (11) A ˚ ], which act as the major driving force for the arrangement of molecules in the structure. The role of long, though highly directional, S S contacts (d > 3.60 A ˚ ), and their relevance to the stability of the structure is discussed.