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X-ray Structural Analysis Facility

We are equipped with an APEX II Bruker diffractometer for collection of X-ray diffraction data on single crystals. Final information will include the following:

  • Table of information on X-ray diffraction experiment, including unit cell, space group, reflections collected, agreement indices etc.
  • Table of atomic coordinates.
  • Table of bond lengths.
  • Table of anisotropic displacement parameters.
  • Table of positions of hydrogen atoms.
  • Illustration of molecular geometry. Other information – torsional angles, least-squares planes, packing of molecules in the crystal – may be obtained upon request.
  • Crystallographic Information File (CIF)

Size of crystals required: ideally about 0.3 mm in all three dimensions for a typical organic compound; smaller for crystals containing heavier elements.

Consulting: For help in designing appropriate experiments, please contact:
Professor Jason Benedict
Phone: (716) 645-4276
Email: jbb6@buffalo.edu