2-Cyano-anilinium dihydrogen phosphate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding the intermolecular forces governing crystal packing is crucial for predicting material properties.
• The specific interactions in organic salts influence their structural motifs and potential applications.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(7)H(7)N(2) (+)·H(2)PO(4) (-).
• To identify and characterize the intermolecular interactions responsible for the observed crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise atomic arrangement.
• Analysis of hydrogen bonding and π-π interactions was performed based on crystallographic data.

Main Results:

• The cation and anion exhibit a near-planar conformation between the nitrile group and the benzene ring (r.m.s. deviation = 0.0035 Å).
• Intermolecular hydrogen bonds (N-H⋯O, O-H⋯O, O-H⋯N) and π-π interactions (centroid-centroid distance = 3.8131(9) Å) were identified.
• These interactions collectively form a robust three-dimensional supramolecular network.

Conclusions:

• The crystal structure is stabilized by a combination of hydrogen bonding and π-π stacking interactions.
• The observed 3D network highlights the importance of these forces in dictating the solid-state architecture of organic salts.
• This detailed structural understanding can inform the design of new materials with tailored properties.