Research data supporting The Extensive Solid-Form Landscape of Sulfathiazole: Geometrical Similarity and Interaction Energies

Name: Research data supporting The Extensive Solid-Form Landscape of Sulfathiazole: Geometrical Similarity and Interaction Energies
Published: 2021-12-16T08:58:57Z
License: https://creativecommons.org/licenses/by/4.0/
Keywords: Crystal structure, Solid form, Pharmaceutical, Polymorphism

Hughes, David; Bingham, Ann; Hursthouse, Michael; Threlfall, Terry; Bond, Andrew

Research data supporting The Extensive Solid-Form Landscape of Sulfathiazole: Geometrical Similarity and Interaction Energies

Authors

Hughes, David

Bingham, Ann

Hursthouse, Michael

Threlfall, Terry

Bond, Andrew

https://orcid.org/0000-0002-1744-0489

DOI

https://doi.org/10.17863/CAM.78776

Files

Sulfathiazole_Structure_Set.zip (305.38 KB)

Type

Dataset

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).

Publication Date

2021-12-16T08:58:57Z

Format

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).