N─苯基邻苯二甲酰亚胺和N─对甲苯基邻苯二甲酰亚胺的晶体和分子结构

报道一种新类型的有机电子晶体Ｎ－苯基邻苯二甲酰亚胺（１）（Ｃ＿（１４）Ｈ＿９ＮＯ＿２）和Ｎ－对甲苯基邻苯二甲酰亚胺（２）（Ｃ＿（１５）Ｈ＿（１１）ＮＯ＿２）的晶体和分子结构，（１）属正交晶系，空间群为Ｐｃａｂ，ａ＝７．６４９（４），ｂ＝１１．６５９（２），ｃ＝２３．７３９（３）Ａ，Ｖ＝２１１７．０Ａ￣３，Ｚ＝８，Ｄ＿ｃ＝１．４０１ｇ／ｃｍ￣３，Ｍ＿ｒ＝２２３．２３，μ＝０．８８５ｃｍ￣（－１），最终偏离因子Ｒ＝０．０５３，Ｒ＿ω＝０．０４８；（２）属正交晶系，空间群为Ｐｎａ２＿１，ａ＝７．６２４（２），ｂ＝１１．２３７（１），ｃ＝１３．８５６（２）Ａ，Ｖ＝１１８７．０　Ａ３，Ｚ＝４，Ｄ＿ｃ＝１．３２８ｇ／ｃｍ￣３，Ｍｒ＝２３７．２６，μ＝２．７６４ｃｍ－１，最终偏离因子Ｒ＝０．０３６，Ｒ＿ω＝０．０３２。晶体结构测定结果表明，邻苯二甲酰亚胺的内酰亚胺碳、氮、氧原子与其苯并环共平面。化合物（２）中的甲基碳原子与取代基苯环共平面，苯并酰亚胺平面与取代苯环平面间的夹角分别为５８．４°（化合物１）和５６．２°（化合物２）。

Crystal and Molecular Structures of N-(Phenyl) phthalic Imidine and N-(p-Methylphenyl) phthalic Imidine

The crystal and molecular structures of N-(phenyl) phthalic imidine (1) and N-(p-methylphenyl) phthalic imidine(2) were determined by X-ray diffraction methods. The crystallographic data are as follows: crystal (1) is orthorhombic,space group Pcab , a =7. 649 (4) , b =11. 659(2) , c=23. 739(3) A,V=2117. 0 A3, Z=8, D_c=1. 401 g·cm￣(-3), M_r=223. 23, μ=0. 885 cm￣(-1), the final R=0. 053, R_ω= 0. 048 for 1379 reflections with I>3σ(I) ;crystal (2) is orthorhombic, space group Pna21 , a= 7. 624 (2) , b = 11. 237 ( 1 ) . c=13. 856 (2) A , V =1187. 0 A3, Z=4, D_c= 1. 328 g·cm￣(-3), M_r=237. 26, μ=2. 764 cm￣(-1), the final R=0. 036,R_ω= 0. 032 for 978 reflections with I>3σ(I). The atoms O( 1 ) , O(2) , C(17) , C ( 18) and N are coplanar with the benzene ring in both (1) and (2) . the methyl carbon atom C (27) is coplanar with the substituent benzene ring in (2). The dihedral angles between the two planes are 58. 4°(1) and 56. 2°(2) respectively.