Crystal structure of an ammonium thiocyanate complex of 18–crown

Crystal Research and Technology

Cryst. Res. Technol. 39, 465 (2004) - Abstract -

Crystal structure of an ammonium thiocyanate complex of 18–crown–6

Alok D. Bokare and Archita Patnaik

Department of Chemistry, Indian Institute of Technology Madras, Chennai – 600036, India

Keywords	crystal structure, perching arrangement, hydrogen bonding
PACS	61.10.-i, 33.15.Fm
DOI	10.1002/crat.200310211

The title compound (C₁₃H₃₀N₂O₇S) has been determined from three-dimensional X-ray diffraction data. The crystals are monoclinic, a = 22.654(8) Å, b = 8.652(4) Å, c = 23.925(9) Å, β = 123.880(9)°, V = 3893(3) Å³, Z = 8, D_calc = 1.192 g/cm³, space group C2/c. The structure was solved by direct methods and refined by full-matrix least squares method (R = 0.051). The ammonium cation is displaced by 1.08 Å from the mean plane of the ligand causing hydrogen bonding with the macrocyclic O atoms in a perching arrangement. The thiocyanate anion forms an extended hydrogen bonded chain with the cation via the occluded water molecule.

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