Hathaway Bruce A, Kilgore Uriah J, Bond Marcus R
Department of Chemistry, Southeast Missouri State University, Cape Girardeau, Missouri 63701, USA.
Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1220. doi: 10.1107/S1600536809016018.
The structure of the title compound, C(8)H(8)I(2), conforms closely to the mm2 symmetry expected for the free mol-ecule and is the first reported structure of a diiodo-dimethyl-benzene. Repulsion by neighboring I atoms and the neighboring methyl groups opposite to them results in a slight elongation of the mol-ecule along the approximate twofold rotation axis that bis-ects the ring between the two I atoms. In the extended structure, the mol-ecules form inversion-related pairs which are organized in approximately hexa-gonal close-packed layers and the layers then stacked so that mol-ecules in neighboring layers abut head-to-tail in a manner that optimizes dipole-dipole inter-actions.
标题化合物C(8)H(8)I(2)的结构与自由分子预期的mm2对称性紧密相符，并且是首次报道的二碘代二甲基苯的结构。相邻碘原子及其相对的相邻甲基之间的排斥作用导致分子沿着平分两个碘原子之间环的近似二重旋转轴略有伸长。在扩展结构中，分子形成反转相关的对，这些对排列在近似六方密堆积层中，然后这些层堆叠起来，使得相邻层中的分子以优化偶极-偶极相互作用的方式头对头邻接。
