N,N'-Bis[tris-(hy-droxy-meth-yl)meth-yl]propane-1,3-di-amine (bis-tris propane)

Area of Science:

• Crystallography
• Chemical Crystallography
• Materials Science

Background:

• The title compound, C11H26N2O6, serves as a precursor for buffer solutions and high-nuclearity coordination complexes.
• Understanding the solid-state structure is crucial for its application in chemical synthesis and materials design.

Purpose of the Study:

• To elucidate the crystal structure of the title compound.
• To investigate the molecular conformation and intermolecular interactions within the crystal lattice.
• To identify potential polymorphism and assess the stability of the observed crystal form.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Space group determination (Pnma).
• Analysis of molecular geometry, hydrogen bonding, and crystal packing.

Main Results:

• The compound crystallizes with a half-molecule in the asymmetric unit, completed by mirror symmetry.
• A bent molecular shape leads to hydrogen atom disorder to prevent short intramolecular contacts.
• Extensive intermolecular hydrogen bonding (O-H⋯N, N-H⋯O, O-H⋯O) forms chains along the [100] direction.
• The determined crystal structure is likely a less stable polymorph.

Conclusions:

• The crystal structure of C11H26N2O6 has been determined, revealing a bent molecular geometry and specific hydrogen bonding patterns.
• The observed crystal packing and potential for disorder suggest the existence of multiple polymorphs.
• The findings provide insights into the solid-state behavior of this compound, relevant for its use in buffer solutions and coordination chemistry.