Huang Ping-Hsin, Wen Yuh-Sheng, Shen Jiun-Yi
Cardinal Tien College of Healthcare & Management, Taipei, 231, Taiwan.
Institute of Chemistry, Academia Sinica, Nankang, Taipei, Taiwan.
Acta Crystallogr Sect E Struct Rep Online. 2014 May 10;70(Pt 6):o650. doi: 10.1107/S1600536814010009. eCollection 2014 Jun 1.
The title compound, C6H4IN3, is essentially planar, with a dihedral angle of 0.82 (3)° between the planes of the pyridine and pyrazole rings. In the crystal, pairs of mol-ecules are connected into inversion dimers through N-H⋯N hydrogen bonds. C-I⋯N halogen bonds link the dimers into zigzag chains parallel to the b-axis direction. The packing also features π-π stacking inter-actions along (110) with inter-planar distances of 3.292 (1) and 3.343 (1) Å, and centroid-centroid distances of 3.308 (1) and 3.430 (1) Å.
标题化合物C₆H₄IN₃基本呈平面结构，吡啶环和吡唑环平面之间的二面角为0.82 (3)°。在晶体中，分子对通过N-H⋯N氢键连接成反演二聚体。C-I⋯N卤键将二聚体连接成平行于b轴方向的锯齿链。堆积还具有沿(110)方向的π-π堆积相互作用，平面间距离为3.292 (1) Å和3.343 (1) Å，质心-质心距离为3.308 (1) Å和3.430 (1) Å。
