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Secondary interactions in 4-bromo-N,N-dimethylanilinium bromide
1Institut für Anorganische und Analytische Chemie, Technische Universität Braunschweig, Postfach 3329, 38023 Braunschweig, Germany. jones@xray36.anchem.nat.tu-bs.de
Summary
This study details the crystal structure of a bromo-substituted organic salt. It reveals specific hydrogen bonds and bromine-bromine contacts that dictate the compound's layered crystal packing arrangement.
Area of Science:
- Crystallography
- Solid-state chemistry
- Supramolecular chemistry
Background:
- Understanding crystal packing is crucial for predicting material properties.
- Secondary interactions, including hydrogen bonds and halogen bonds, play a significant role in molecular self-assembly.
- The specific compound studied is C(8)H(11)BrN(+).Br(-).
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of C(8)H(11)BrN(+).Br(-).
- To analyze the types and significance of secondary interactions in the crystal lattice.
- To describe the resulting supramolecular architecture.
Main Methods:
- Single-crystal X-ray diffraction was used to determine the crystal structure.
- Analysis of interatomic distances and angles to identify and quantify secondary interactions.
- Application of graph set notation to describe hydrogen-bonded ring motifs.
Main Results:
- The crystal structure features a classical N-H---Br hydrogen bond.
- A notable 'weak' but short C-H---Br interaction was observed.
- Cation-anion Br---Br contacts contribute to the overall packing.
- Hydrogen bonds form R(4)(2)(14) rings, which are further linked by Br---Br contacts into layers parallel to the bc plane.
Conclusions:
- The crystal packing of C(8)H(11)BrN(+).Br(-) is governed by a combination of hydrogen bonding and Br---Br interactions.
- These interactions lead to a layered supramolecular structure.
- The findings contribute to the understanding of halogen bonding and weak interactions in organic salts.