Abstract
In the title compound, C6H9N2 +·C7H4NO4 −·1.5H2O, extensive O—H⋯O, O—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds, as well as ion pairing, π–π stacking interactions [centroid–centroid distances = 3.4690 (8) and 3.6932 (8) Å between aromatic rings] occur in the crystal. There are hydrogen-bonding interactions between water molecules, which result in cyclic tetrameric water clusters. One of the water O molecules has half occupancy. In the anion molecules, the –CO2 and –CO2H groups make torsion angles of 1.73 (18) and −12.14 (18)° with respect to the ring.
Highlights
O—H O, O—H N, N—H O and C—H O hydrogen bonds, as well as ion pairing, – stacking interactions [centroid–centroid distances = 3.4690 (8) and 3.6932 (8) Å between aromatic rings] occur in the crystal
Hatoms treated by a mixture of independent and constrained refinement max = 0.36 e Å3
There are hydrogen-bonding interactions between water molecules, which result in cyclic tetrameric water clusters
Summary
Hatoms treated by a mixture of independent and constrained refinement max = 0.36 e Å3. Key indicators: single-crystal X-ray study; T = 120 K; mean (C–C) = 0.002 Å; disorder in main residue; R factor = 0.047; wR factor = 0.102; data-to-parameter ratio = 17.6. O—H O, O—H N, N—H O and C—H O hydrogen bonds, as well as ion pairing, – stacking interactions [centroid–centroid distances = 3.4690 (8) and 3.6932 (8) Å between aromatic rings] occur in the crystal. There are hydrogen-bonding interactions between water molecules, which result in cyclic tetrameric water clusters. One of the water O molecules has half occupancy. The –CO2 and –CO2H groups make torsion angles of 1.73 (18). 12.14 (18) with respect to the ring. Data collection: SMART (Bruker, 1998); cell refinement: SAINTPlus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008)
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