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A helical structure with Z' = 10
Xiang Hao1, Jing Chen, Arthur Cammers
1Department of Chemistry, University of Kentucky, Lexington, KY 40506-0055, USA.
Acta Crystallographica. Section B, Structural Science
|March 18, 2005
Summary
The crystal structure of N''-cyano-N,N-diisopropylguanidine was determined. Despite a high number of molecules per asymmetric unit, its small size and lack of pseudosymmetry simplified analysis, revealing a unique helical ribbon packing arrangement.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Guanidine derivatives are important in various chemical applications.
- Push-pull nitriles exhibit unique electronic and structural properties.
- Understanding crystal packing influences material properties.
Purpose of the Study:
- To determine the crystal structure of N''-cyano-N,N-diisopropylguanidine.
- To analyze the intermolecular interactions and packing motifs.
- To investigate the influence of molecular structure on crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed for structure determination.
- Data collection, structure solution, and refinement were performed.
- Analysis of hydrogen bonding and intermolecular contacts was conducted.
Main Results:
- The crystal structure of N''-cyano-N,N-diisopropylguanidine (Z' = 10) was successfully determined.
- Molecules form dimers, which further assemble into helical ribbons.
- A complete network of N-H...N hydrogen bonds was observed.
- The helices exhibit close packing in three directions, resulting in a loosely packed structure.
Conclusions:
- The study elucidated the complex crystal packing of N''-cyano-N,N-diisopropylguanidine.
- The helical ribbon motif is a key feature of the crystal structure.
- The findings contribute to the understanding of structure-property relationships in push-pull nitriles.