Yamuna Thammarse S, Kaur Manpreet, Anderson Brian J, 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 Feb 19;70(Pt 3):o318-9. doi: 10.1107/S1600536814003146. eCollection 2014 Mar 1.
In the title salt, C6H12N3 (+)·C7H3N2O7 (-), the imidazole ring is planar, with a maximum deviation of 0.0013 (14) Å for the N attached to the propanaminium group. In the anion, a single intra-molecular O-H⋯O hydrogen bond is observed. The mean planes of the nitro groups in the anion are twisted from the benzene ring mean plane making dihedral angles of 24.7 (9) and 3.9 (6)°. In the crystal, the ammonium H atoms form N-H⋯N and N-H⋯O hydrogen bonds, resulting in an infinite chain along [111]. In addition to the classical hydrogen bonds, weak C-H⋯O and π-π [centroid-centroid distance = 3.7124 (9) Å] inter-actions are also observed, which lead to the formation a three-dimensional supramolecular structure that links the chains into layers along the bc plane.
在标题盐C6H12N3(+)·C7H3N2O7(-)中，咪唑环是平面的，与连接到丙铵基团的N原子的最大偏差为0.0013(14)Å。在阴离子中，观察到一个分子内O-H⋯O氢键。阴离子中硝基的平均平面与苯环平均平面扭曲，二面角为24.7(9)°和3.9(6)°。在晶体中，铵H原子形成N-H⋯N和N-H⋯O氢键，沿[111]方向形成无限链。除了经典氢键外，还观察到弱C-H⋯O和π-π[质心-质心距离 = 3.7124(9)Å]相互作用，这导致形成三维超分子结构，该结构将链沿bc平面连接成层。
