N,N'-Bis[(E)-4-cyano-benzyl-idene]urea
1Ordered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China.
Summary
This study details the molecular structure of C(17)H(10)N(4)O, revealing a near-planar urea and benzene arrangement. Crystal packing is significantly influenced by aromatic π-π stacking interactions.
Area of Science:
- Crystallography
- Molecular structure analysis
- Supramolecular chemistry
Background:
- Understanding molecular geometry and intermolecular forces is crucial in materials science.
- Aromatic π-π stacking plays a key role in the self-assembly of organic molecules.
- Crystal structure determination provides fundamental insights into chemical bonding and packing.
Purpose of the Study:
- To elucidate the crystallographic structure of the title compound C(17)H(10)N(4)O.
- To analyze the molecular conformation, including the planarity of the urea and benzene groups.
- To investigate the intermolecular interactions governing crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed for structure determination.
- Crystallographic symmetry and bond parameters were analyzed.
- Intermolecular interactions, specifically π-π stacking, were quantified.
Main Results:
- The molecule C(17)H(10)N(4)O exhibits crystallographically imposed C(2) symmetry.
- A dihedral angle of 4.15(7)° was observed between the urea group and the benzene ring, indicating near planarity.
- Aromatic π-π stacking interactions were identified as the primary stabilizing force in the crystal lattice, with a centroid-to-centroid separation of 3.833(4) Å.
Conclusions:
- The title compound possesses a well-defined molecular structure with specific conformational preferences.
- Aromatic π-π stacking is a critical factor in the solid-state organization of this molecule.
- These findings contribute to the understanding of structure-property relationships in organic crystalline materials.
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