Zhang Hua, Liu Wenju
Key Laboratory of Pesticide and Chemical Biology of the Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3413. doi: 10.1107/S1600536811048458. Epub 2011 Nov 23.
IN THE TITLE COMPOUND [SYSTEMATIC NAME: 13,15-dibromo-3,10-dithia-tricyclo-[10.2.2.2(5,8)]octa-deca-1(14),5,7,12,15,17-hexa-ene-6-carbonitrile], C(17)H(13)Br(2)NS(2), the mean planes of the benzene rings are almost parallel, making a dihedral angle of 1.1 (2)°, and the distance between the ring centroids is 3.294 (3) Å, which is shorter than the normal packing distance of aromatic rings (about 3.4 Å), indicating a strong π-π inter-action. The S atom of one bridging chain is disorderd over two positions with site occupancies of 0.605 (4) and 0.395 (4) for the major and minor components, respectively.
在标题化合物[系统名称：13,15-二溴-3,10-二硫杂-三环-[10.2.2.2(5,8)]十四碳-1(14),5,7,12,15,17-六烯-6-腈]，C(17)H(13)Br(2)NS(2)中，苯环的平均平面几乎平行，二面角为1.1(2)°，环心之间的距离为3.294(3)Å，这比芳香环的正常堆积距离(约3.4Å)短，表明存在强π-π相互作用。一条桥连链的S原子在两个位置上无序，主要和次要组分的占位分别为0.605(4)和0.395(4)。
