4-Nitro-aniline-picric acid (2/1)
1College of Chemical Engineering and Technology, Wuhan University of Science and Technology, Wuhan 430081, People's Republic of China.
Summary
This study details the crystal structure of a 4-nitroaniline and picric acid adduct. Molecular components form 2D layers through hydrogen bonding, revealing specific atomic disorder in picric acid.
Area of Science:
- Crystallography
- Supramolecular Chemistry
- Materials Science
Background:
- Understanding molecular interactions is crucial for designing new materials.
- Crystal engineering aims to control solid-state structures and properties.
- Adduct formation offers a route to novel crystalline architectures.
Purpose of the Study:
- To elucidate the crystal structure of the title adduct, C(6)H(3)N(3)O(7)·0.5C(6)H(6)N(2)O(2).
- To investigate the intermolecular interactions governing the solid-state assembly.
- To characterize the disorder present in the picric acid component.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of hydrogen bonding networks (N-H⋯O and C-H⋯O) was performed.
- Disorder in specific atoms of the picric acid moiety was quantified using occupancy parameters.
Main Results:
- The 4-nitroaniline molecule is symmetrically generated by a crystallographic twofold axis.
- Two-dimensional corrugated layers are formed through a combination of N-H⋯O and C-H⋯O hydrogen bonds.
- Significant disorder was observed in the phenolic oxygen and nitro oxygen atoms of picric acid, with detailed occupancy factors provided.
Conclusions:
- The study successfully characterized the supramolecular architecture of the 4-nitroaniline-picric acid adduct.
- The identified hydrogen bonding patterns dictate the formation of layered structures.
- The observed atomic disorder provides insights into the dynamic nature of the crystal lattice and potential for polymorphism.
