Crystal and molecular structure of di(2-methylbenzotriazole) sulfate, (C₇N₃H₉)₂SO₄

Abstract

The structure of di(2-Methylbenzotriazole) sulphate, (C₇N₃H₉)₂SO₄, has been solved by X-ray diffraction methods. The compound crystallises in triclinic space group P$\bar 1$ witha=6.986(1),b=18.914(1),c=6.990(1) Å, α=95.083 (1), β=115.56 (1) and γ=84.93(1)^o, respectively.M _r=362.36,F(000)=380,Z=2,D _m=1.45 mg m⁻³, finalR=0.060,R _w=0.064. The structure was solved by direct methods (SHELXS86) and refined by least-squares methods. Dimers of planar 2-Methylbenzotriazole (MBT) molecules form stacks, one along thea-axis and the other parallel to thec-axis. The SO ⁻²₄ ions are confined by the two sets of stacks and are responsible for holding them together. The structure is mainly stabilized by the stacking forces. The average interplanar distances in any stack are 3.281 Å, within a dimer, and 3.361 Å, between the dimers.