Molecular and Crystal Structure of 1-(4-Fluorophenyl)-1,4-Dihydro-1H-Tetrazole-5-Thione and Its Complex with Cadmium(II)

• Published in: Journal of structural chemistry Vol. 59; no. 7; pp. 1658 - 1663
• Main Authors: Askerov, R. K., Maharramov, A. M., Osmanov, V. K., Baranov, E. V., Borisova, G. N., Dorovatovskii, P. V., Khrustalev, V. N., Borisov, A. V.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.12.2018; Springer Nature B.V
• Subjects: Atomic; Atomic/Molecular Structure and Spectra; Benzene; Cadmium; Chains; Chemistry; Chemistry and Materials Science; Coordination compounds; Crystal structure; Crystals; Dimers; Hydrogen bonds; Inorganic Chemistry; Ligands; Molecular; Molecular conformation; Molecular structure; Nitrogen atoms; Optical and Plasma Physics; Physical Chemistry; Single crystals; Solid State Physics; Tetrahedra; Tetrazoles; tetrazole-5-thione; cadmium(II) complex; crystal structure; 1-(4-fluorophenyl)-1,4-dihydro-1; secondary F…F interactions; synchrotron radiation
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S0022476618070193

The molecular and crystal structures of 1-(4-fluorophenyl)-1,4-dihydro-1 H -tetrazole-5-thione ( I ) and its complex with cadmium(II) ( II ) are studied by single crystal XRD. Free ligand I is thione; it has a nonplanar structure (the torsion angle between the tetrazole and benzene rings is 54.99(7)°) and forms H-bonded centrosymmetric dimers via two N–H…S hydrogen bonds in the crystal. The dimers contain a central planar eight-membered {S=C–N–H…S=C–N–H…} ring. Complex II has a chain structure with the composition [(C 7 H 4 N 4 FS) 2 Cd] n . The environment of the Cd(II) atom consists of two nitrogen atoms and two sulfur atoms from four ligands I and represents a distorted tetrahedron. When complex II forms, ligand I converts into the thiol form. Infinite 1D chains contain eight-membered {←S=C–N–Cd←S=C–N–Cd} rings in a chair conformation. The chains in the crystal are arranged in layers parallel to the (101) plane due to secondary intermolecular F…F and π–π-stacking interactions.