N,N'-(Ethane-1,2-di-yl)bis-(methane-sulfon-amide)

Area of Science:

• Crystallography
• Molecular Chemistry
• Solid-State Chemistry

Background:

• Understanding the precise arrangement of atoms in a molecule is crucial for predicting its properties and reactivity.
• Crystallographic studies provide fundamental data on molecular geometry and intermolecular interactions.
• The compound C4H12N2O4S2 was synthesized and selected for structural analysis.

Purpose of the Study:

• To elucidate the detailed three-dimensional molecular structure of C4H12N2O4S2.
• To investigate the presence of symmetry elements and atomic disorder within the crystal lattice.
• To characterize the intermolecular interactions, specifically hydrogen bonding, that govern the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of bond lengths, bond angles, and intermolecular contacts was performed.

Main Results:

• The molecular structure of C4H12N2O4S2 exhibits crystallographic inversion symmetry.
• The central N-C-C-N unit was found to be disordered over two distinct crystallographic sites with a 3:1 occupancy ratio.
• Intermolecular N-H⋯O hydrogen bonds were identified, linking molecules into extended sheet structures parallel to the b-axis.

Conclusions:

• The crystal structure of C4H12N2O4S2 is characterized by inversion symmetry and significant conformational disorder.
• Hydrogen bonding plays a critical role in organizing the molecules into a specific layered architecture.
• The findings provide valuable structural information for this sulfur-containing organic compound.