5,6-Dioxo-1,10-phenanthrolin-1-ium chloride

Area of Science:

• Crystallography
• Solid-state chemistry
• Supramolecular chemistry

Background:

• The title compound, C(12)H(7)N(2)O(2) (+)·Cl(-), is a chloride salt with potential applications in materials science.
• Understanding the solid-state structure is essential for predicting and controlling material properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(12)H(7)N(2)O(2) (+)·Cl(-).
• To compare its structural features with its bromide analogue.
• To identify and characterize intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Crystallographic analysis was performed to identify symmetry elements and atomic positions.
• Intermolecular interactions, including hydrogen bonds and van der Waals contacts, were analyzed.

Main Results:

• The compound C(12)H(7)N(2)O(2) (+)·Cl(-) is isostructural with its bromide analogue.
• A layered crystal structure was observed, with all atoms situated on a crystallographic mirror plane.
• Specific interactions, including N(+)-H⋯Cl(-), C-H⋯O, and C-H⋯Cl(-) contacts, were identified within each layer.
• The perpendicular distance between adjacent layers was determined to be 3.141(1) Å.

Conclusions:

• The crystal structure of C(12)H(7)N(2)O(2) (+)·Cl(-) is characterized by a layered arrangement and specific intermolecular interactions.
• The identified hydrogen bonds and contacts play a significant role in stabilizing the layered architecture.
• The structural similarity to its bromide analogue suggests potential for tuning properties through halide substitution.