Abstract
In the title compound, 1.5C18H16N+·0.25C36H32N2 2+·2C6H6NO3S−·2H2O, the monocation exists in the E configuration with respect to the ethenyl C=C double bond and is almost planar, the dihedral angles between the pyridinium and the fused six-membered rings being 3.1 (7) and 3.8 (8)°. The dication lies about an inversion centre. In the crystal, the dication occupies almost the same site occupied by monocations at (x, y, z) and (−x, 1 − y, 1 − z). The anions and water molecules are linked into a chain along the a axis by O—H⋯O and N—H⋯O hydrogen bonds. The structure is further stabilized by C—H⋯O hydrogen bonds and π–π interactions between pyridinium and benzene rings, with centroid–centroid distances in the range 3.516 (9)–3.553 (8) Å. The crystal is a twin with twin law, TWIN 0 0 0 0 1 0 1. The monocation and dication are disordered with fractional site occupancy ratio of 0.75:0.25.
Highlights
1.5C18H16N+0.25C36H32N22+2C6H6NO3S2H2O, the monocation exists in the E configuration with respect to the ethenyl C C double bond and is almost planar, the dihedral angles between the pyridinium and the fused six-membered rings being 3.1 (7) and 3.8 (8)
The structure is further stabilized by C—H O hydrogen bonds and
The crystal is a twin with twin law, TWIN 1 0 0 0 1 0 1 0 1
Summary
Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.008 Å; disorder in main residue; R factor = 0.097; wR factor = 0.275; data-to-parameter ratio = 9.3. 1.5C18H16N+0.25C36H32N22+2C6H6NO3S2H2O, the monocation exists in the E configuration with respect to the ethenyl C C double bond and is almost planar, the dihedral angles between the pyridinium and the fused six-membered rings being 3.1 (7) and 3.8 (8). The dication occupies almost the same site occupied by monocations at (x, y, z) and (x, 1 y, 1 z). The structure is further stabilized by C—H O hydrogen bonds and – interactions between pyridinium and benzene rings, with centroid–centroid distances in the range 3.516 (9)–3.553 (8) Å. The monocation and dication are disordered with fractional site occupancy ratio of 0.75:0.25
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