Abstract
The title crystal (systematic name: 2,3,5,6-tetra-bromo-benzene-1,4-dicarbonitrile), C8Br4N2, is the first bromo analog in a study of cyano-halo (C≡N⋯X) non-bonded contacts in crystals of halogenated di-cyano-benzenes. The complete mol-ecule is generated by a crystallographic center of symmetry. In the extended structure, each Br atom accepts one C≡N⋯Br inter-action, and each N atom is bis-ected by two. This contact network forms a nearly planar sheet structure propagating in the (01) plane, similar to that reported in hexa-methyl-benzene co-crystals of the tetra-chloro analog.
Highlights
The crystal structures of neat halogenated terephthalodinitriles have followed this trend
C NÁ Á ÁBr contacts are the most prominent packing feature (Table 1). The length of these contacts is similar to 3.064 (4) A, the mean C NÁ Á ÁBr distance found in crystals of 2,4,6-tribromobenzonitrile (Br3BN; Noland et al, 2018)
The resulting mixture was refluxed for 24 h, cooled to ambient temperature, and poured into ice–water (200 mL). This mixture was stirred until the ice melted, a precipitate was collected by suction filtration, and washed with water, giving a white powder (342 mg, 72%)
Summary
In the crystal of Br4TN, the molecules lie about an inversion center and a vertical mirror plane, and are almost planar (Fig. 2). The ring C2/C3 atoms have r.m.s. deviations of 0.002 (2) Afrom the plane of best fit. The Br1 and N1 atoms deviate from this plane by 0.038 (4) and 0.026 (9) A , respectively. This distortion is chair-like, with adjacent ring positions bent to opposite sides of the best-fit plane
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