Abstract
The asymmetric unit of the title compound, 2C8H9N2 +·2ClO4 −·H2O, consists of two (4-cyanobenzyl)>ammonium cations, two disordered ClO4 − anions and one water molecule. The differences in the two cations are reflected in the N—C—C—C torsion angles [−94.7 (3) and −115.9 (3)°]. In addition, the cations show different hydrogen-bonding patterns as one N atom bonds to two O atoms of ClO4 − ions, while the other N atom is involved in hydrogen bonding with the O atoms of the ClO4 − ions and water molecules. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds result in a three-dimensional network. An O atom in each of the anions is disordered over two positions of equal occupancy.
Highlights
The asymmetric unit of the title compound, The differences in the two cations are reflected in the N—C—
H atoms treated by a mixture of independent and constrained refinement max = 0.70 e Å3
O—H O hydrogen bonds result in a three-dimensional network
Summary
Key indicators: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.006 Å; disorder in main residue; R factor = 0.066; wR factor = 0.179; data-to-parameter ratio = 16.8. H atoms treated by a mixture of independent and constrained refinement max = 0.70 e Å3. The asymmetric unit of the title compound, 2ClO4H2O, consists of two (4-cyanobenzyl)>ammonium cations, two disordered ClO4 anions and one water molecule. C—C torsion angles [94.7 (3) and 115.9 (3) ]. The cations show different hydrogen-bonding patterns as one. N atom bonds to two O atoms of ClO4 ions, while the other N atom is involved in hydrogen bonding with the O atoms of the. O—H O hydrogen bonds result in a three-dimensional network. An O atom in each of the anions is disordered over two positions of equal occupancy
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