Legrand Y M, van der Lee A, Barboiu M
Institut Européen des Membranes, UMR 5635, CC 047 Université de Montpellier II, Montpellier, France.
Acta Crystallogr Sect E Struct Rep Online. 2008 May 3;64(Pt 6):o967-8. doi: 10.1107/S1600536808010179.
The crystal structure of the title compound, C(7)H(11)N(3) (2+)·2Cl(-), has been determined as part of a project focusing on the ability of the benzamidine system to form strong hydrogen bonds in aqueous media. It is commonly used as a ligand in affinity chromatography for purification and immobilization of enzymes. A twofold rotation axis runs along the axis of the cation. The orientation of the amidinium group with respect to the benzene ring is indicated by the N-C-C-C torsion angle of 40.2 (1)°. In the crystal structure, cations and anions are linked via hydrogen bonds. The chloride anion is surrounded by four ammonium cations in a tetra-hedral environment. The aromatic rings of the amidinium cations are π-stacked, with a centroid-centroid distance of 4.178 (1) Å.
作为一项聚焦于苯甲脒体系在水性介质中形成强氢键能力的项目的一部分,已确定了标题化合物C(7)H(11)N(3)(2+)·2Cl(-)的晶体结构。它通常用作亲和色谱中的配体,用于酶的纯化和固定。一个二重旋转轴沿着阳离子的轴延伸。脒基相对于苯环的取向由40.2 (1)°的N-C-C-C扭转角表示。在晶体结构中,阳离子和阴离子通过氢键相连。氯离子阴离子在四面体环境中被四个铵阳离子包围。脒基阳离子的芳香环发生π堆积,质心-质心距离为4.178 (1) Å。