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Related Experiment Videos

Bis(5-phenyltetrazol-2-yl)methane.

Alexander S Lyakhov1, Pavel N Gaponik, Yuri V Grigoriev

  • 1Physico-Chemical Research Institute, Belarusian State University, Leningradskaya Str. 14, Minsk 220050, Belarus.

Acta Crystallographica. Section C, Crystal Structure Communications
|July 3, 2002
PubMed
Summary

This study details the crystal structure of 5,5'-diphenyl-2,2'-methyleneditetrazole, revealing specific dihedral angles and weak intermolecular hydrogen bonding. These interactions influence the formation of two-membered aggregates in the solid state.

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Materials Science

Background:

  • Tetrazole derivatives are important in medicinal chemistry and materials science.
  • Understanding molecular packing and intermolecular interactions is crucial for predicting material properties.

Purpose of the Study:

  • To elucidate the crystal structure of 5,5 '-diphenyl-2,2 '-methyleneditetrazole.
  • To analyze the dihedral angles between aromatic and heterocyclic rings.
  • To investigate intermolecular interactions, including hydrogen bonding and C-H...pi interactions.

Main Methods:

  • Single-crystal X-ray diffraction analysis.
  • Analysis of crystallographic data to determine molecular geometry and packing.
  • Identification and analysis of non-covalent interactions.

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Main Results:

  • The crystal structure of 5,5 '-diphenyl-2,2 '-methyleneditetrazole (C(15)H(12)N(8)) was determined.
  • Dihedral angles between tetrazole and benzene rings were measured as 2.45(6) and 10.01(9) degrees.
  • Weak intermolecular C-H...N hydrogen bonding involving methylene groups was observed, leading to the formation of two-membered aggregates. C-H...pi interactions were also discussed.

Conclusions:

  • The specific dihedral angles indicate a near-planar arrangement in one fragment and a slight twist in the other.
  • Intermolecular hydrogen bonding plays a significant role in the self-assembly of the molecules in the crystal lattice.
  • The findings provide insights into the structure-property relationships of phenyltetrazole derivatives.