Sun Xian-Shun, Wang Ming-Ming, Li Dan-Dan
Department of Chemistry, Anhui University, Hefei 230039, People's Republic of China ; Key Laboratory of Functional Inorganic Materials Chemistry, Hefei 230039, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2014 Sep 13;70(Pt 10):o1104-5. doi: 10.1107/S1600536814020121. eCollection 2014 Oct 1.
In the cation of the title hydrated salt, C19H21N2O2S2 (+)·I(-)·H2O, the benzo-thia-zolium ring system is approximately planar [maximum deviation = 0.0251 (15) Å], and it makes a small dihedral angle of 1.16 (18)° with the plane of the thio-phene ring. In the crystal, the cations, anions and crystalline water mol-ecules are linked by classical O-H⋯O, O-H⋯I and weak C-H⋯O hydrogn bonds, forming a three-dimensional supra-molecular network. π-π stacking is observed between parallel thia-zole rings of adjacent cations [centroid-centroid distance = 3.5945 (16) Å].
在标题水合盐C19H21N2O2S2(+)·I(-)·H2O的阳离子中,苯并噻唑鎓环系统近似平面[最大偏差 = 0.0251 (15) Å],并且它与噻吩环平面形成1.16 (18)°的小二面角。在晶体中,阳离子、阴离子和结晶水分子通过经典的O-H⋯O、O-H⋯I和弱的C-H⋯O氢键相连,形成三维超分子网络。在相邻阳离子的平行噻唑环之间观察到π-π堆积[质心-质心距离 = 3.5945 (16) Å]。