Synthesis, crystal structure, Hirshfeld surface and crystal void analysis of 4-fluorobenzo[<i>c</i>][1,2,5]-selenadiazol-1-ium chloride

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Gurbanov A. V., HÖKELEK T., Mammadova G. Z., Hasanov K. I., Javadzade T. A., Belay A. N.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, pp.252-259, 2024 (ESCI)

• Publication Type: Article / Article
• Publication Date: 2024
• Doi Number: 10.1107/s2056989025001379
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI)
• Page Numbers: pp.252-259
• Hacettepe University Affiliated: Yes

Abstract

The asymmetric unit of the title salt, C6H4FN2Se+ center dot Cl-, contains one planar 4-fluorobenzo[c][1,2,5]selenadiazol-1-ium molecular cation and a chloride anion. In the crystal, intermolecular N-H center dot center dot center dot Cl hydrogen bonds link the 4-fluorobenzo[c][1,2,5]selenadiazol-1-ium molecules, which are arranged in parallel layers along (104), to the chloride anions. The cationic layers, in turn, are stacked along [001]. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot Cl/Cl center dot center dot center dot H (22.6%), H center dot center dot center dot F/F center dot center dot center dot H (13.9%), H center dot center dot center dot N/N center dot center dot center dot H (11.9%), H center dot center dot center dot C/C center dot center dot center dot H (10.2%) and H center dot center dot center dot H (7.7%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 44.80 angstrom(3) and 5.91%, showing that there is no large cavity in the crystal packing.