Centore Roberto, Piccialli Vincenzo, Tuzi Angela
Dipartimento di Scienze Chimiche, Università degli Studi di Napoli 'Federico II', Complesso di Monte S. Angelo, Via Cinthia, 80126 Napoli, Italy.
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 27;69(Pt 5):o802-3. doi: 10.1107/S1600536813011185. Print 2013 May 1.
The title compound, C17H15N7O4, is a push-pull non-linear optical chromophore containing a di-alkyl-amino donor group and the di-cyano-imidazolyl acceptor separated by a π-conjugated path. The benzene and imidazole rings are not coplanar, making a dihedral angle of 10.0 (2)°. In the crystal, mol-ecules are linked by an extended set of hydrogen bonds and several motifs are recognized. Pairs of mol-ecules are held together by hydrogen bonding between carb-oxy O-H donor groups and diazenyl N-atom acceptors, forming R 2 (2)(24) ring patterns across inversion centres. Four-mol-ecule R 4 (4)(28) ring motifs are formed, again across inversion centres, through hydrogen bonding involving carb-oxy O-H donor groups and diazenyl and imidazole N-atom acceptors. Four-mol-ecule R 4 (4)(42) patterns are formed among mol-ecules related by translation and involve carb-oxy O-H and imidazole N-H donor groups with carbonyl O-atom and imidazole N-atom acceptors.
标题化合物C17H15N7O4是一种推拉型非线性光学发色团,含有一个二烷基氨基供体基团和一个通过π共轭路径隔开的二氰基咪唑基受体。苯环和咪唑环不共面,二面角为10.0 (2)°。在晶体中,分子通过一系列广泛的氢键相连,并识别出几种结构基元。分子对通过羧基O-H供体基团与重氮基N原子受体之间的氢键结合在一起,在反演中心形成R2(2)(24)环模式。通过涉及羧基O-H供体基团与重氮基和咪唑N原子受体的氢键,再次在反演中心形成四分子R4(4)(28)环结构基元。在通过平移相关的分子之间形成四分子R4(4)(42)模式,涉及羧基O-H和咪唑N-H供体基团与羰基O原子和咪唑N原子受体。