Structure Solution of Hydrogen Bonded Molecular Solids from Powder Diffraction Data

Abstract

The crystal structures of 2,4,6-triisopropylbenzenesulfonamide and the 1: 1 adduct of hexamethylenetetramine and 1,2,3-trihydroxybenzene have been solved from synchrotron and laboratory X-ray powder diffraction data respectively. The structures were solved by application of a direct space structure solution approach using the Monte Carlo method and confirmed by Rietveld refinement. In the sulfonamide, the molecules are linked by N-H…O hydrogen bonds into two-dimensional sheets built from alternating eight and twenty-membered rings. In the cocrystal the molecules are linked by O-H…N hydrogen bonds to form puckered molecular ribbons that are in turn linked into a continuous 3D framework by C-H…π(arene) interactions.

Key Words:

• powder diffraction
• hydrogen bonding
• cocrystal
• Monte Carlo method