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Research data supporting "The Extensive Solid-Form Landscape of Sulfathiazole: Hydrogen-Bond Topology and Node Shape"

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DataCite Commons2024-12-17 更新2024-08-25 收录
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https://www.repository.cam.ac.uk/handle/1810/340504
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资源简介:
(1) Addition of five structures to the previously released optimised set of crystal structures containing sulfathiazole: https://doi.org/10.17863/CAM.78776. The structures are included in Crystallographic Information File (CIF) format. (2) 3-D Representations of hydrogen-bond topological networks in the sulfathiazole set. Network nodes are positioned at the geometrical centroid of each sulfathiazole molecule and edges are defined where the molecules are connected by any conventional hydrogen bond. All edges are considered to be equivalent. Networks are included in PDB file format. Two sets of files are included: (i) based on sulfathiazole molecules only; (ii) also including connections to partner molecules for the multi-component structures. (3) Table of Continuous Shape Measures for comparison of the node shapes. The Excel file contains the full comparison matrix and separate tabs for only 3- ,4- ,5-, and 6-coordinate nodes. The CSV file contains only the full comparison matrix.
提供机构:
Apollo - University of Cambridge Repository
创建时间:
2022-08-30
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