Structure solution of hydrogen-bonded molecular solids from powder diffraction data

M Tremayne, EJ Maclean, Christopher Glidewell

Research output: Other contribution

3 Citations (Scopus)

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 rum linked into a continuous 3D framework by C-H . . . pi (arene) interactions.

Original languageEnglish
Number of pages215
Volume356
Publication statusPublished - 2001

Keywords

  • powder diffraction
  • hydrogen bonding
  • cocrystal
  • Monte Carlo method
  • CRYSTAL-STRUCTURE DETERMINATION
  • HEXAMETHYLENETETRAMINE
  • PATTERNS

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