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.
For help in designing appropriate experiments, please contact:
Professor Jason Benedict
Phone: (716) 645-4276