5-p-Tolyl-1H-tetrazole

Dong-Yue Hu,Xiao-Wei Chu,Zhi-Rong Qu

doi:10.1107/s1600536809036411

Dong-Yue Hu, Xiao-Wei Chu + Show 1 more

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https://doi.org/10.1107/s1600536809036411

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Abstract

The title compound, C8H8N4, possesses crystallographic mirror symmetry, with four C atoms lying on the reflecting plane, which bisects the phenyl and tetrazole rings. It is composed of a planar r.m.s. deviation (0.0012 Å) tetrazole ring which is nearly coplanar with the benzene ring, the dihedral angle being 2.67 (9)°. In the crystal, symmetry-related molecules are linked by intermolecular N—H⋯N hydrogen bonds. The molecules stack along [100] with a π⋯π interaction involving the phenyl and tetrazole rings of adjacent molecules [centroid–centroid distance = 3.5639 (15) Å]. The H atom of the N—H group is disordered over two sites of equal occupancy. The methyl H atoms were modelled as disordered over two sets of sites of equal occupancy rotated by 60° with respect to each other.

Highlights

Ordered Matter Science Research Center, College of Chemistry and Chemical, Engineering, Southeast University, Nanjing 210096, People’s Republic of China
The title compound, C8H8N4, possesses crystallographic mirror symmetry, with four C atoms lying on the reflecting plane, which bisects the phenyl and tetrazole rings
It is composed of a planar r.m.s. deviation (0.0012 Å) tetrazole ring which is nearly coplanar with the benzene ring, the dihedral angle being 2.67 (9)

Summary

Data collection

Ordered Matter Science Research Center, College of Chemistry and Chemical, Engineering, Southeast University, Nanjing 210096, People’s Republic of China. R factor = 0.048; wR factor = 0.115; data-to-parameter ratio = 14.3. The title compound, C8H8N4, possesses crystallographic mirror symmetry, with four C atoms lying on the reflecting plane, which bisects the phenyl and tetrazole rings. It is composed of a planar r.m.s. deviation (0.0012 Å) tetrazole ring which is nearly coplanar with the benzene ring, the dihedral angle being 2.67 (9). The H atom of the N—H group is disordered over two sites of equal occupancy. The methyl H atoms were modelled as disordered over two sets of sites of equal occupancy rotated by 60 with respect to each other. Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2134)

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