Related Experiment Video
Updated: Dec 10, 2025
10:52
Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
3.1K
(E)-1-(2,6-Di-chloro-phen-yl)-2-(3-nitro-benzyl-idene)hydrazine: crystal structure and Hirshfeld surface analysis
Zeliha Atioğlu1, Mehmet Akkurt2, Namiq Q Shikhaliyev3
1İlke Education and Health Foundation, Cappadocia University, Cappadocia Vocational College, The Medical Imaging Techniques Program, 50420 Mustafapaşa, Ürgüp, Nevşehir, Turkey.
Summary
This study details the crystal structure of a dichloro-phenyl compound, revealing molecular stacking and hydrogen bonding. Hirshfeld analysis highlights key interactions governing its solid-state arrangement.
Area of Science:
- Crystallography
- Solid-state chemistry
- Molecular structure
Background:
- The title compound, C13H9Cl2N3O2, exhibits structural similarities to isomeric compounds.
- Understanding molecular conformation and intermolecular interactions is crucial in crystal engineering.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound.
- To compare its conformation with related isomeric structures.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
- Hirshfeld surface analysis was utilized to quantify the contributions of different intermolecular interactions to crystal packing.
Main Results:
- The compound adopts a conformation similar to its isomer, with a dihedral angle of 26.25° between the phenyl rings.
- Face-to-face π-π stacking interactions were observed along the a-axis.
- The crystal structure is further stabilized by C-H⋯O, N-H⋯O, and C-H⋯Cl hydrogen bonds, forming layered structures.
- Hirshfeld surface analysis revealed H⋯H, Cl⋯H/H⋯Cl, and O⋯H/H⋯O interactions as dominant contributors to crystal packing.
Conclusions:
- The study provides a detailed understanding of the molecular conformation and crystal packing of the title compound.
- Intermolecular interactions, including π-π stacking and hydrogen bonding, play a significant role in organizing the molecules in the solid state.
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