Thanigaimani Kaliyaperumal, Khalib Nuridayanti Che, Arshad Suhana, Razak Ibrahim Abdul
School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Acta Crystallogr Sect E Struct Rep Online. 2012 Dec 1;68(Pt 12):o3442-3. doi: 10.1107/S160053681204768X. Epub 2012 Nov 24.
The benzoic acid mol-ecule of the title compound, C4H5ClN4·C7H6O2, is approximately planar, with a dihedral angle of 1.28 (9)° between the carb-oxy group and the benzene ring. In the crystal, two acid and two base mol-ecules are linked through N-H⋯O and O-H⋯N hydrogen bonds, forming a centrosymmetric 2 + 2 unit with R2(2)(8) and R4(2)(8) motifs. These units are further linked through a pair of N-H⋯N hydrogen bonds into a tape structure along [1-20]. The crystal structure also features weak π-π [centroid-centroid distance = 3.5984 (11) Å] and C-H⋯π inter-actions.
标题化合物C4H5ClN4·C7H6O2中的苯甲酸分子近似呈平面状，羧基与苯环之间的二面角为1.28 (9)°。在晶体中，两个酸分子和两个碱分子通过N-H⋯O和O-H⋯N氢键相连，形成具有R2(2)(8)和R4(2)(8)模式的中心对称2 + 2单元。这些单元通过一对N-H⋯N氢键进一步沿[1-20]连接成带状结构。晶体结构还具有弱的π-π [质心-质心距离 = 3.5984 (11) Å]和C-H⋯π相互作用。
