2-（4-叔丁基苯基）-1H-咪唑并[4,5-f][1,10]菲啰啉倍半水合物
2-(4-tert-Butyl-phen-yl)-1H-imidazo[4,5-f][1,10]phenanthroline sesquihydrate.
作者信息
Zheng Chun-Yang, Sun Ting-Quan
机构信息
Hubei Key Laboratory of Pollutant Analysis and Reuse Technology, Hubei Normal University, Huangshi 435002, People's Republic of China.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2009 Jun 6;65(Pt 7):o1471. doi: 10.1107/S1600536809020261.
In the title compound, C(23)H(20)N(4)·1.5H(2)O, the mean planes of the imidazo[4,5-f][1,10]phenanthroline system and the benzene ring make a dihedral angle of 21.76 (2)°. One water O atom lies on a twofold rotation axis. The organic mol-ecules and water mol-ecules are linked via N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. Weak inter-molecular C-H⋯N hydrogen bonds and π-π stacking inter-actions between inversion-related phenanthroline rings complete the three-dimensional hydrogen-bonding network in the crystal structure. The stacking distance is short at 3.513 (2) Å and the perpendicular distance between the rings is 3.355 Å. The three methyl groups are disordered over two positions, with a site-occupancy ratio of 0.875 (14):0.125 (14).
在标题化合物C₂₃H₂₀N₄·1.5H₂O中，咪唑并[4,5-f][1,10]菲咯啉体系的平均平面与苯环的平均平面形成21.76 (2)°的二面角。一个水分子的O原子位于二重旋转轴上。有机分子和水分子通过N—H⋯O、O—H⋯N和O—H⋯O氢键相连。晶体结构中，弱的分子间C—H⋯N氢键以及相关菲咯啉环之间的π-π堆积相互作用完善了三维氢键网络。堆积距离较短，为3.513 (2) Å，环之间的垂直距离为3.355 Å。三个甲基在两个位置上无序分布，占位比为0.875 (14):0.125 (14)。
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