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Mandatory Fields
McArdle, P,Hu, Y,Lyons, A,Dark, R
2010
January
Crystengcomm
Predicting and understanding crystal morphology: the morphology of benzoic acid and the polymorphs of sulfathiazole
Published
()
Optional Fields
ATTACHMENT ENERGY FORCE-FIELD GROWTH SENSITIVITY
12
3119
3125
Crystals of benzoic acid grown from dichloromethane and acetonitrile are greatly extended along the b-axis. The enhanced growth is not related to hydrogen bonding as benzoic acid is respectively dimeric and monomeric in these solvents. A mechanism is suggested for enhanced growth in the pi-stacking direction for flat pi-stacking systems. Facilities have been added to the Oscail software package which provide attachment energy calculations, crystal surface analysis and crystal visualization. Crystal surface analysis can be used to find the pi-stacking direction and to identify the density of available hydrogen bond donors and acceptors on crystal faces. Observed and calculated morphologies for crystals of sulfathiazole form 2 grown from ethanol are in good agreement. Differences in the observed and calculated shapes of sulfathiazole forms 1, 3, 4 and 5 are attributed to solvent effects which correlate with the density of available hydrogen bond acceptors on crystal faces.
DOI 10.1039/c001071e
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