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1,4-Diethynyl-2,5-dimethoxybenzene at ca 150 K
Michael I Bruce1, Nicholas J Head, Allan H White
1Department of Chemistry, University of Adelaide, South Australia 5005, Australia.
Summary
Crystal packing in C(12)H(10)O(2) is primarily determined by interactions between alkyne hydrogen atoms and methoxy oxygen atoms. These specific hydrogen-oxygen interactions dictate the overall crystal structure and arrangement.
Area of Science:
- Crystallography
- Solid-state chemistry
- Molecular structure
Background:
- Understanding crystal packing is crucial for predicting material properties.
- The title compound, C(12)H(10)O(2), exhibits crystallographically imposed inversion symmetry.
- Intermolecular interactions govern the self-assembly of molecules in the solid state.
Purpose of the Study:
- To identify the principal determinants of crystal packing for C(12)H(10)O(2).
- To elucidate the role of specific atomic interactions in the observed crystal structure.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the crystal structure.
- Analysis of intermolecular distances and angles to identify key interactions.
Main Results:
- The crystal structure of C(12)H(10)O(2) was determined.
- The primary interactions influencing packing were identified as those between alkyne hydrogen atoms and methoxy oxygen atoms.
- A significant hydrogen-oxygen interaction distance of 2.39 (1) Å was observed.
Conclusions:
- Alkyne C-H···O interactions are the dominant factor in the crystal packing of C(12)H(10)O(2).
- The inversion symmetry of the molecule influences the packing arrangement.
- These findings contribute to the understanding of structure-property relationships in organic crystals.