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4-氰基吡啶二氢磷酸盐-异烟腈-磷酸(1/1/1)

4-Cyano-pyridinium dihydrogen phosphate-isonicotinonitrile-phospho-ric acid (1/1/1).

作者信息

Wang Ying-Chun

机构信息

College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jun 1;68(Pt 6):o1693-4. doi: 10.1107/S1600536812020430. Epub 2012 May 12.

Abstract

The asymmetric unit of the title compound, C(6)H(5)N(2) (+)·H(2)PO(4) (-)·C(6)H(4)N(2)·H(3)PO(4), contains one 4-cyano-pyridinium cation, one H(2)PO(4) (-) anion, one independent isonicotinonitrile mol-ecule and one independent H(3)PO(4) mol-ecule. The dihedral angle between the mean planes of the separate protonated and unprotonated pyridine rings is 9.93 (8)°. In the crystal, N-H⋯O and O-H⋯N hydrogen bonds and weak C-H⋯O and C-H⋯N inter-molecular inter-actions connect the organic mol-ecules into a two-dimensional network parallel to the ac plane. O-H⋯O hydrogen-bonding inter-actions involving the H(2)PO(4) (-) anions and H(3)PO(4) mol-ecules provide additional support from the inorganic groups Weak π-π stacking inter-actions between the pyridine rings of neighbouring organic mol-ecules [centroid-centroid distances = 3.711 (4) and 3.784 (2) Å] further link the layers into a three-dimensional network.

摘要

标题化合物C(6)H(5)N(2) (+)·H(2)PO(4) (-)·C(6)H(4)N(2)·H(3)PO(4)的不对称单元包含一个4-氰基吡啶鎓阳离子、一个H(2)PO(4) (-)阴离子、一个独立的异烟腈分子和一个独立的H(3)PO(4)分子。质子化和未质子化吡啶环的平均平面之间的二面角为9.93 (8)°。在晶体中,N-H⋯O和O-H⋯N氢键以及弱的C-H⋯O和C-H⋯N分子间相互作用将有机分子连接成平行于ac平面的二维网络。涉及H(2)PO(4) (-)阴离子和H(3)PO(4)分子的O-H⋯O氢键相互作用提供了来自无机基团的额外支撑。相邻有机分子吡啶环之间的弱π-π堆积相互作用[质心-质心距离 = 3.711 (4)和3.784 (2) Å]进一步将这些层连接成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d55d/3379289/8413006ab386/e-68-o1693-fig1.jpg

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