1,2-Bis(2,4-di-nitro-phen-yl)disulfane

Area of Science:

• Crystallography
• Molecular Chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in molecules is crucial for predicting their properties and reactivity.
• Disulfide bonds and nitroaromatic systems are common motifs in various chemical and biological contexts.

Purpose of the Study:

• To elucidate the detailed crystal structure and molecular geometry of the title compound C12H6N4O8S2.
• To investigate the conformational preferences and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into the molecular geometry.
• Identification of intermolecular interactions, such as hydrogen bonds, was performed.

Main Results:

• The dihedral angle between the two benzene rings in C12H6N4O8S2 is 77.00(8)°.
• Nitro groups exhibit slight twists from the benzene ring planes (2.3(2)-8.6(3)°).
• A disulfide (S-S) bond of length 2.0458(7) Å was observed, with sulfur atoms nearly coplanar to their respective benzene rings.

Conclusions:

• The molecule C12H6N4O8S2 possesses a distinct conformation with significant inter-ring twist and specific sulfur atom positioning.
• Weak C-H⋯O hydrogen bonds facilitate the formation of a 2D network structure in the crystal, influencing solid-state packing.