Experimental and theoretical determination of the crystal structure of 3,6-diphenyl-s-tetrazine

Abstract

3,6-Diphenyl-s-tetrazine forms monoclinic crystals with a= 5-415, b= 5.183, c= 20603 A, fl = 101030 '. There are two molecules in the unit cell in the space group P21/e. The structure was determined experimentally by X-ray three-dimensional analysis. The molecule is centrosymmetrical and planar. Theoretical calculation of the packing position of the molecule was carried out using the atom-atom potentials method. The orientation of the molecule in the unit cell is in agreement with that determined experimentally. The molecule is exactly or approximately planar.