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3-Methyl-5-methyl-sulfanyl-1,3,4-thia-diazole-2(3H)-thione.

ABSTRACT: The title compound, C(4)H(6)N(2)S(3), has two very similar mol-ecules per asymmetric unit. The nine non-H atoms in each mol-ecule are coplanar, both having comparable r.m.s. deviations of 0.002?Å. The main inter-est in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding inter-actions of various kinds, viz. S?S, C-H??, ?-? [centroid-centroid distance = 3.8958?(13)?Å] and C-S?? [3.7271?(11)?Å], which act as the major driving force for the arrangement of mol-ecules in the structure. The role of long, though highly directional, S?S contacts (d > 3.60?Å), and their relevance to the stability of the structure is discussed.

SUBMITTER: Suarez SA 

PROVIDER: S-EPMC3470395 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

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3-Methyl-5-methyl-sulfanyl-1,3,4-thia-diazole-2(3H)-thione.

Suarez Sebastian A SA   Hazari Saroj K S SK   Ganguly Biplab B   Doctorovich Fabio F   G Roy Tapashi T   Baggio Ricardo R  

Acta crystallographica. Section E, Structure reports online 20120929 Pt 10

The title compound, C(4)H(6)N(2)S(3), has two very similar mol-ecules per asymmetric unit. The nine non-H atoms in each mol-ecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main inter-est in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding inter-actions of various kinds, viz. S⋯S, C-H⋯π, π-π [centroid-centroid distance = 3.8958 (13) Å] and C-S⋯π [3.7271 (11) Å], which act as the major driving force for the arrangemen  ...[more]

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