4-(1H-Benzimidazol-2-yl)benzonitrile
Wei Dai1, Wen-Xiang Wang, Yu-Yuan Zhao
1Ordered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China.
This study reveals the nearly planar structure of a C(14)H(9)N(3) molecule. Molecules form zigzag chains in crystal packing through specific hydrogen bonds.
Area of Science:
- Crystallography
- Molecular structure determination
- Supramolecular chemistry
Background:
- Understanding molecular geometry is crucial for predicting material properties.
- Intermolecular interactions dictate crystal packing and solid-state behavior.
Purpose of the Study:
- To elucidate the precise molecular structure of the title compound, C(14)H(9)N(3).
- To investigate the intermolecular interactions and crystal packing of the compound.
Main Methods:
- Single-crystal X-ray diffraction analysis.
- Analysis of bond lengths, bond angles, and dihedral angles.
- Identification of hydrogen bonding networks.
Main Results:
- The molecule C(14)H(9)N(3) exhibits a nearly planar conformation.
- A small dihedral angle of 3.87° was observed between the benzimidazole and benzene rings.
- Molecules self-assemble into zigzag chains via intermolecular N-H⋯N hydrogen bonds.
Conclusions:
- The determined structure provides fundamental insights into the solid-state behavior of this compound.
- The observed hydrogen bonding pattern is key to the formation of the zigzag chain architecture.
- This structural information is valuable for designing related organic materials.
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