Wang Ruyu, Shu Xi, Fan Yu, Li Shoujian, Jin Yongdong, Xia Chuanqin, Huang Chao
College of Chemistry, Sichuan University, Chengdu 610064, People's Republic of China.
Acta Crystallogr E Crystallogr Commun. 2019 Feb 5;75(Pt 3):319-323. doi: 10.1107/S2056989019001336. eCollection 2019 Mar 1.
The title compound, CHNO·CHN·HPO (I) or (CHNO)·(-BuN)·(HPO ) (systematic name: 3-(4-nitro-phen-yl)-1,1-bis-{2-[3-(4-nitro-phen-yl)ureido]eth-yl}urea tetra-butyl-ammonium di-hydrogen phosphate), comprises a tris-urea receptor (), a di-hydrogen phosphate anion and a tetra--butyl-ammonium cation. It crystallizes with two independent formula units in the asymmetric unit. The conformations of the two tris-urea receptors are stabilized by N-H⋯O and C-H⋯O intra-molecular hydrogen bonds. Each di-hydrogen phosphate anion has two O-H⋯O inter-molecular hydrogen-bonding inter-actions with the other di-hydrogen phosphate anion. Inversion-related di-anion units are linked by further O-H⋯O hydrogen bonds, forming a chain propagating along the -axis direction. Each di-hydrogen phosphate anion makes a total of four N-H⋯O(HPO ) hydrogen bonds with two ureido subunits from two different tris-urea receptors, hence each tris-urea receptor provides the two ureido subunits for the encapsulation of the HPO hydrogen-bonded chain. There are numerous inter-molecular C-H⋯O hydrogen bonds present involving both receptor mol-ecules and the tetra--butyl-ammonium cations, so forming a supra-molecular three-dimensional structure. One of the butyl groups and one of the nitro groups are disordered over two positions of equal occupancy.
标题化合物CHNO·CHN·HPO (I) 或(CHNO)·(-BuN)·(HPO )（系统命名：3-(4-硝基苯基)-1,1-双-{2-[3-(4-硝基苯基)脲基]乙基}脲四丁基铵磷酸二氢盐），由一个三脲受体（）、一个磷酸二氢根阴离子和一个四丁基铵阳离子组成。它在不对称单元中以两个独立的分子式单元结晶。两个三脲受体的构象通过N-H⋯O和C-H⋯O分子内氢键得以稳定。每个磷酸二氢根阴离子与另一个磷酸二氢根阴离子有两个O-H⋯O分子间氢键相互作用。通过进一步的O-H⋯O氢键连接的反演相关双阴离子单元形成了沿轴方向延伸的链。每个磷酸二氢根阴离子与来自两个不同三脲受体的两个脲基亚基总共形成四个N-H⋯O(HPO )氢键，因此每个三脲受体提供两个脲基亚基用于包裹HPO 氢键链。存在大量涉及受体分子和四丁基铵阳离子的分子间C-H⋯O氢键，从而形成超分子三维结构。其中一个丁基和一个硝基在两个占有率相等的位置上无序分布。
