1,1'-Methyl-enebis(4-tert-butyl-pyridinium) dichloride hemihydrate

Area of Science:

• Crystallography
• Solid-state chemistry

Background:

• Understanding the structural properties of hydrated salts is crucial for various chemical and material science applications.
• The specific salt, C19H28N2 2+·2Cl−·0.5H2O, has not been previously characterized structurally at low temperatures.

Purpose of the Study:

• To elucidate the crystal structure of the title hydrated salt at 150 K.
• To determine the symmetry and atomic arrangement, including the position of the water molecule.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using crystallographic software.

Main Results:

• The hydrated salt crystallizes in the monoclinic space group C2/c.
• The unit cell contains the title dication, chloride anions, and half a water molecule per formula unit.
• The water molecule was found to be located on a twofold rotation axis.

Conclusions:

• The low-temperature crystal structure of the hydrated salt has been successfully determined.
• The presence of the water molecule on a twofold rotation axis provides insights into the hydrogen bonding network and packing within the crystal structure.