MOLECULAR AND CRYSTAL STRUCTURES OF
bis-TETRAZOLATE AMMONIUM SALT AND
bis-TETRAZOLE MONOHYDRATE
G.Y.S.K. Swamy, K. Ravikumar
Center for X-ray Crystallography, CSIR-Indian Institute of Chemical Technology, Hyderabad, India
Keywords: crystal structure, bis-tetrazole, X-ray diffraction, hydrogen bonding
Abstract
The title compounds bis -tetrazolate ammonium salt (I) and bis -tetrazole monohydrate (II) are synthesized and studied by single crystal and powder X-ray diffraction, IR and elemental analyses. Compound I crystallizes in the monoclinic space group C 2/ m , a = 8.8862(17) Å, b = 11.2334(21) Å, c = 3.7269(7) Å, b = 99.4(6)°, V = 367.03 Å
3 (12), Z = 2. Compound II crystallizes in the monoclinic space group P 2
1/ c , a = 5.1701(9) Å, b = 4.7506(8) Å, c = 15.2197(24) Å, b = 107.2(7)°, V = 357.09(10) Å
3, Z = 2. In the structure of I, both ammonium cation and bis -tetrazolate counter-anion are located on twofold crystallographic axes, moreover, the bis -tetrazolate anion has a mirror plane passing through the C1-C1a bond. In the crystal structure of (II), the bis -tetrazole molecule sits on the twofold axis (bisecting the C1-C1a bond), whereas the solvent water molecule occupies a general position. In the crystal structure of (I), the molecules are packed via N-H…N intermolecular interactions. In the crystal structure of (II), the molecules are packed via N-H…O and O-H…O intermolecular interactions. In addition, the crystal packing of both structures is further strengthened by p-p stacking interactions.
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