2-(1H-Pyrazol-3-yl)pyridinium chloride monohydrate

Abstract

The title organic salt, C8H8N3 +·Cl−·H2O, exhibits a rich hydrogen-bonding network involving all constituent species. The water mol­ecules are engaged in strong O—H⋯Cl inter­actions with the chloride anions, two neighboring protonated 2-(1H-pyrazol-3-yl)pyridinium species inter­act via N—H⋯N bonds with two pyrazole rings. Further, a short and highly directional C—H⋯O inter­action is observed connecting the pyridinium ring to the water mol­ecule of crystallization. Weak C—H⋯Cl and N—H⋯Cl inter­actions contribute to the stabilization of the crystal structure.

5-Amino-3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole

“…Data collection: APEX2 (Bruker, 2006); cell refinement: SAINT-Plus (Bruker, 2005); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL; molecular graphics: DIAMOND (Brandenburg, 2009); software used to prepare material for publication: SHELXTL. In the context of our interest in Crystal Engineering approaches (Wang et al 2012;Fernandes et al;Silva et al, 2011;Amarante, Gonçalves et al, 2009;Amarante et al, 2009;Paz & Klinowski, 2007), we are currently designing new triazole molecules which could be simultaneously employed in the construction of novel Metal-Organic Frameworks (MOFs) or organic crystals. We note that this type of molecule has received considerable interest in the synthesis of polynuclear complexes and in the preparation of MOFs (Zhang et al, 2009).…”

“…For the use of triazole molecules, see: Wang et al (2012); Zhang et al (2009). For previous research studies on crystal engineering approaches, see: Fernandes et al (2011); Silva et al (2011); Amarante et al (2009); Paz & Klinowski (2007). For graph-set notation, see: Grell et al (1999).…”