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

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 R22(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.


Specifications
Organic Chemistry  Specific subject area  Organic heterocyclic molecules and crystallographic structure  Type of data  Figures and Tables  How data were acquired Single Crystal X-ray diffraction: Agilent Supernova (Cu/Mo dual flux micro-focus sources) diffractometer. Data format Raw data and Analyzed Parameters for data collection SXRD: Agilent Supernova (Cu/Mo dual flux micro-focus sources) diffractometer was used to acquire the data at 123 K using Cu-K α radiation ( λ= 1

Value of the Data
• The presented data will be useful for the organic chemists and structural chemists.
• The data will be useful to analyze the hydrogen bonding pattern in crystal structures of dithiazolium salts. • The data may be useful for the comparison of aromatic character of the heterocyclic cations.
• The data may provide information pertaining to single crystal X-ray structural analysis of ionic liquids.

Data Description
This work describes the data with respect to the new crystal structure of 1,2,4-dithiazolium tetrafluoroborate. ORTEP drawing of 1,2,4-dithiazolium tetrafluoroborate is shown in Fig. 1 and the packing diagram is shown in Fig. 2 . There are two molecules in the unit cell and the 1,2,4dithiazolium ring is planar. The amino substituents at carbon atoms 3 and 5 are coplanar with the central ring. The bond lengths suggest that there is a delocalization of π electrons in the N-    [1] .

Synthesis of 1,2,4-dithiazolium tetrafluoroborate
The title compound was prepared by refluxing a mixture of dithiobiuret (1 mmol) and BF 3 :Et 2 O (1.2 mmol) in 95% ethanol for a period of 12h. The reaction mixture was then filtered and left to evaporate. After two days, the solid obtained was recrystallized from dichloromethane:methanol (1:1) solvent mixture.

Single crystal X-ray structural analysis
Single crystals suitable for X-ray structural analysis were obtained by slow evaporation using dichloromethane:methanol (1:1) solvent mixture. Single crystal dataset used in structure determination was acquired with dual source (Cu/Mo) Agilent SuperNova diffractometer equipped with multilayer optics for generating monochromatized Cu K α radiation, and Atlas CCD detector for recording data. A crystal was mounted in a MiTeGen MicroMount TM loop (100 μm), and data collection was made at -150 °C under N 2 stream. Data collection, reduction and analytical numeric absorption corrections by multifaceted crystal models were all made using CrysAlisPRO program [2] . By using Olex 2 (v 1.3) [3] , the crystal structure was solved with Superflip and refined on F 2 by full matrix least squares techniques with ShelXL [4] program. All non-hydrogen atoms were refined with anisotropic displacement parameters, whereas hydrogen atoms were located from the electron density map and refined freely except of using isotropic displacement parameters 1.2 times of the host atom.