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1-Methyl-4-[(1E,3E)-4-phenyl-buta-1,3-dien-yl]pyridinium iodide monohydrate.

Fun HK, Chanawanno K, Surasit C, Chantrapromma S - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: The cation is twisted slightly, the dihedral angle between the pyridinium and the phenyl rings being 10.68 (18)° in one mol-ecule and 18.9 (3)° in the other.The two water mol-ecules are disordered over three positions with site-occupancy ratio of 0.9/0.7/0.4.These inter-actions together with O-H⋯I hydrogen bonds link the mol-ecules into a two-dimensional network parallel to the bc plane. π⋯π inter-actions with a centroid-centroid distance of 3.669 (2) Å are also observed.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The asymmetric unit of the title compound, C(16)H(16)N(+)·I(-)·H(2)O, contains two 1-methyl-4-{[(1E,3E)-4-phenyl-buta-1,3-dien-yl]}pyridinium cations, two iodide ions and two solvent water mol-ecules. The cation is twisted slightly, the dihedral angle between the pyridinium and the phenyl rings being 10.68 (18)° in one mol-ecule and 18.9 (3)° in the other. The two water mol-ecules are disordered over three positions with site-occupancy ratio of 0.9/0.7/0.4. In the crystal packing, the cations are arranged into ribbons along the b axis with the iodide ions and water mol-ecules located between adjacent cations. The cations are linked to the iodide ions and water mol-ecules by weak C-H⋯I and C-H⋯O inter-actions, respectively. These inter-actions together with O-H⋯I hydrogen bonds link the mol-ecules into a two-dimensional network parallel to the bc plane. π⋯π inter-actions with a centroid-centroid distance of 3.669 (2) Å are also observed.

No MeSH data available.


The asymmetric unit of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme.
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Fap1: The asymmetric unit of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme.


1-Methyl-4-[(1E,3E)-4-phenyl-buta-1,3-dien-yl]pyridinium iodide monohydrate.

Fun HK, Chanawanno K, Surasit C, Chantrapromma S - Acta Crystallogr Sect E Struct Rep Online (2010)

The asymmetric unit of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2983716&req=5

Fap1: The asymmetric unit of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme.
Bottom Line: The cation is twisted slightly, the dihedral angle between the pyridinium and the phenyl rings being 10.68 (18)° in one mol-ecule and 18.9 (3)° in the other.The two water mol-ecules are disordered over three positions with site-occupancy ratio of 0.9/0.7/0.4.These inter-actions together with O-H⋯I hydrogen bonds link the mol-ecules into a two-dimensional network parallel to the bc plane. π⋯π inter-actions with a centroid-centroid distance of 3.669 (2) Å are also observed.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The asymmetric unit of the title compound, C(16)H(16)N(+)·I(-)·H(2)O, contains two 1-methyl-4-{[(1E,3E)-4-phenyl-buta-1,3-dien-yl]}pyridinium cations, two iodide ions and two solvent water mol-ecules. The cation is twisted slightly, the dihedral angle between the pyridinium and the phenyl rings being 10.68 (18)° in one mol-ecule and 18.9 (3)° in the other. The two water mol-ecules are disordered over three positions with site-occupancy ratio of 0.9/0.7/0.4. In the crystal packing, the cations are arranged into ribbons along the b axis with the iodide ions and water mol-ecules located between adjacent cations. The cations are linked to the iodide ions and water mol-ecules by weak C-H⋯I and C-H⋯O inter-actions, respectively. These inter-actions together with O-H⋯I hydrogen bonds link the mol-ecules into a two-dimensional network parallel to the bc plane. π⋯π inter-actions with a centroid-centroid distance of 3.669 (2) Å are also observed.

No MeSH data available.