Research data supporting The Extensive Solid-Form Landscape of Sulfathiazole: Geometrical Similarity and Interaction Energies
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Authors
Hughes, David
Bingham, Ann
Hursthouse, Michael
Threlfall, Terry
Description
Set of 96 crystal structures containing sulfathiazole in Crystallographic Information File (CIF) format. The set comprises 5 polymorphs and 91 multi-component structures. Structures are optimised using dispersion-corrected density functional theory (DFT-D; CASTEP, PBE functional, Grimme dispersion correction). The pre-optimisation coordinates and measures of distortion on optimisation are included as comments in the files. An additional set of files is included, containing only the sulfathiazole molecules (omitting the partner molecules for the multi-component structures).
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Software / Usage instructions
Raw information (atomic coordinates, etc.) can be viewed using any text editor. The structures can be viewed using a crystallographic visualiser (e.g. CCDC Mercury).
Keywords
Crystal structure, Solid form, Pharmaceutical, Polymorphism
