Mohana J, Divya Bharathi M, Ahila G, Chakkaravarthi G, Anbalagan G
Department of Physics, Presidency College, Chennai 600 005, India.
Department of Physics, CPCL Polytechnic College, Chennai 600 068, India.
Acta Crystallogr E Crystallogr Commun. 2015 Apr 2;71(Pt 5):o270-1. doi: 10.1107/S2056989015006052. eCollection 2015 May 1.
In the anion of the title hydrated mol-ecular salt, C9H8N(+)·C8H4NO6 (-)·H2O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56 (5) and 6.86 (8)°, respectively, with the attached benzene ring, whereas the deprotonated carb-oxy group is almost orthogonal to it with a dihedral angle of 80.21 (1)°. In the crystal, the components are linked by O-H⋯O and N-H⋯O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C-H⋯N and C-H⋯O inter-actions as well as aromatic π-π stacking [centroid-to-centroid distances: 3.7023 (8) & 3.6590 (9)Å] inter-actions, resulting in a three-dimensional network.
在标题水合分子盐C9H8N(+)·C8H4NO6 (-)·H2O的阴离子中，质子化的羧基和硝基与相连的苯环分别形成27.56 (5)°和6.86 (8)°的二面角，而去质子化的羧基与苯环几乎正交，二面角为80.21 (1)°。在晶体中，各组分通过O-H⋯O和N-H⋯O氢键相连，形成[001]链。堆积通过弱的C-H⋯N和C-H⋯O相互作用以及芳香π-π堆积[质心到质心距离：3.7023 (8) & 3.6590 (9)Å]相互作用得以巩固，形成三维网络。
