Single crystal X-ray structural dataset of 1,2,4-dithiazolium tetrafluoroborate

Balasubramaniam Arul Prakasam; Chandran Udhaya Kumar; Manu Lahtinen; Anssi Peuronen; Mika Sillanpää

doi:10.1016/j.dib.2022.107924

Single crystal X-ray structural dataset of 1,2,4-dithiazolium tetrafluoroborate

Data Brief. 2022 Feb 4:41:107924. doi: 10.1016/j.dib.2022.107924. eCollection 2022 Apr.

Authors

Balasubramaniam Arul Prakasam¹, Chandran Udhaya Kumar¹, Manu Lahtinen², Anssi Peuronen³, Mika Sillanpää^{4

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Affiliations

¹ Department of Chemistry, Annamalai University, Annamalainagar, 608002, India.
² Department of Chemistry, P.O.Box 35, FI-40014 University of Jyväskylä, Jyväskylä, Finland.
³ Group of Intelligent Materials Chemistry, Department of Chemistry, University of Turku, FI-20014 Turku, Finland.
⁴ Department of Chemical Engineering, School of Mining, Metallurgy and Chemical Engineering, University of Johannesburg, P. O. Box 17011, Doornfontein 2028, South Africa.
⁵ Chemistry Department, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
⁶ Faculty of Science and Technology, School of Applied Physics, University Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia.
⁷ Department of Biological and Chemical Engineering, Aarhus University, Nørrebrogade 44, 8000 Aarhus C, Denmark.

Abstract

Herein, we present the crystallographic dataset of 1,2,4-dithiazolium tetrafluoroborate. Single crystal X-ray structural analysis evidences that the 1,2,4-dithiazolium ring is almost planar. The 1,2,4-dithiazolium and tetrafluoroborate ions contribute in hydrogen bonding wherein the N-H·N hydrogen bonding in 1,2,4-dithiazolium dimer forms an eight-membered pseudo ring with the $R_{2}^{2} (8)$ Etter's graph set. The information provided in this data contributes to the understanding of structural chemistry and hydrogen bonding interactions in dithiazole derivatives.

Keywords: 1,2,4-Dithiazolium; Crystal structure; Heterocycle; Hydrogen bond.