2-(1H-Tetra-zol-5-yl)benzonitrile
Zheng Xing1, Guang-Fan Han, Wei-Feng Zhu
1School of Materials Science and Engineering, Jiangsu University of Science, and Technology, Zhenjiang, Jiangsu 212003, People's Republic of China.
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
Phthalonitrile was used to synthesize a novel compound, C(8)H(5)N(5). Its crystal structure reveals linked tetrazole rings forming chains via hydrogen bonds.
Area of Science:
- Organic Chemistry
- Crystallography
Background:
- Synthesis of novel nitrogen-rich heterocyclic compounds is crucial for materials science.
- Understanding molecular interactions in crystal structures provides insights into material properties.
Purpose of the Study:
- To synthesize and characterize a new compound with the molecular formula C(8)H(5)N(5).
- To elucidate the crystal structure and intermolecular interactions of the synthesized compound.
Main Methods:
- Chemical synthesis starting from phthalonitrile.
- Single-crystal X-ray diffraction analysis to determine the crystal structure.
Main Results:
- Successful synthesis of the title compound C(8)H(5)N(5).
- The crystal structure shows a dihedral angle of 37.14(11)° between the benzonitrile and tetrazole rings.
- Intermolecular N-H⋯N hydrogen bonds link adjacent molecules, forming chains along the a-axis.
Conclusions:
- The synthesized compound exhibits a specific molecular conformation in the solid state.
- Hydrogen bonding plays a significant role in the self-assembly of these molecules into one-dimensional chains.
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