Yamuna Thammarse S, Kaur Manpreet, Jasinski Jerry P, Yathirajan H S
Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.
Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA.
Acta Crystallogr Sect E Struct Rep Online. 2014 May 17;70(Pt 6):o683-4. doi: 10.1107/S1600536814010411. eCollection 2014 Jun 1.
In the cation of the title solvated mol-ecular salt, C12H14ClN4 (+)·C14H8F3O2S(-)·C2H6OS [systematic name of the cation: 2,4-di-amino-5-(4-chloro-phen-yl)-6-ethyl-pyrimidin-1-ium], the dihedral angle between the planes of the pyrimidinium and 4-chloro-phenyl rings is 77.2 (5)°. In the anion, the planes of the benzene rings are twisted with respect to each other by 71.5 (5)°. Disorder was modelled for the dimethyl sulfoxide solvent mol-ecule over two set of sites in a 0.7487 (13):0.2513 (13) ratio. In the crystal, the cations are linked by inversion-generated pairs of N-H⋯N hydrogen bonds, with an R 2 (2)(8) graph-set motif. The cation donates two N-H⋯O hydrogen bonds to the anion, also generating an R 2 (2)(8) loop. These inter-actions, along with cation-solvent N-H⋯O hydrogen bonds, and cation-anion C-H⋯F, solvent-anion C-H⋯O and C-H⋯F inter-actions, result in a three-dimensional network.
在标题溶剂化分子盐C12H14ClN4(+)·C14H8F3O2S(-)·C2H6OS [阳离子的系统名称：2,4-二氨基-5-(4-氯苯基)-6-乙基嘧啶-1-鎓] 中，嘧啶鎓环和4-氯苯环平面之间的二面角为77.2 (5)°。在阴离子中，苯环平面彼此扭转71.5 (5)°。对二甲基亚砜溶剂分子在两组位置上的无序进行了建模，比例为0.7487 (13):0.2513 (13)。在晶体中，阳离子通过由反演产生的N-H⋯N氢键对相连，具有R 2(2)(8) 图集 motif。阳离子向阴离子提供两个N-H⋯O氢键，也形成一个R 2(2)(8) 环。这些相互作用，连同阳离子-溶剂N-H⋯O氢键以及阳离子-阴离子C-H⋯F、溶剂-阴离子C-H⋯O和C-H⋯F相互作用，形成了一个三维网络。
