Single Crystal Structure Determination  Services


Importance of single crystal structure determination

Single crystal structure determination is probably the most important  technique  to characterize new compounds. No other analytical technique currently available can provide such complete and unambiguous information about internal structure, e.a. types of atoms and their space arrangement. Modern diffraction equipment and software allow to measure the diffraction of crystals with very high resolution, routinely better than one angstrom and  to determine crystal structures very accurately. Single crystal structure determination yields the internal symmetry of crystals, coordinates of atoms, population of atoms (occupancies), anisotropic thermal parameters.  The results obtained by single crystal structure determination are vital for study of compounds by various other other techniques, including molecular modeling, crystal packing, polymorphism, absolute structure configuration, intra-/intermolecular contacts, hydrogen bonding, crystal phase transition as well as for the purposes of intellectual property protection.

Why use XRD.US single crystal structure determination services?

  • We use the most advanced single crystal diffractometers equipped with CCD area detectors, image plate systems, nitrogen low temperature devices, high pressure diamond anvils.  Our capabilities meet and exceed the most demanding single crystal structure determination requirements.

  • Most importantly, we WILL NOT  turn you down because of poor quality of your crystals, twinning, superstructure etc problems. At  XRD.US our professional crystallographers will address your most challenging crystallographic problems.

  • XRD.US single crystal structure determination services are fast and cost effective.

Single crystal structure determination services of XRD.US include

  •  Evaluation and mounting of crystals

  •  Determination of unit cell, space group

  •  Data collection

  •  Choice of data collection temperature from room temperature down to 93 K  and normal or elevated pressure

  •  Absorption corrections

  •  Structure solution

  •  Structure refinement

  •  Determination of the absolute configuration when necessary

  •  Preparation of illustrations for publications

  •  Analysis of the structural results, including hydrogen bonding, unusual geometrical features, intermolecular interactions, planes, ring puckering, etc.

  •  Preparation of a comprehensive report with full data tables

  •  Preparation of results for publication or writing of a complete paper when the structural results are to  be published separately

  •  Searches of the Cambridge Structural Database and the Inorganic Crystal Structure Database

  •  Consulting on matters relating to crystallography and structural chemistry







Single crystal structure determination Report


Structure determination report includes the following:

  • Complete description of experimental procedures

  • Table of experimental condition

  • Tables of atomic coordinates and thermal parameters

  • Tables of bond distances and bond angles

  • Tables of torsion angles

  • Tables of intermolecular contacts

  • Tables of of selected least square planes

  • Structure factor tables

  • Molecular and packing figures

Typical tables include the following:


Table S1 - Crystal Data and Details of the Structure Determination

Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms

Table S3 - Hydrogen Atom Positions and Isotropic Displacement Parameters

Table S4 - (An)isotropic Displacement Parameters

Table S5 - Bond Distances (Angstrom)

Table S6 - Bond Angles (Degrees)

Table S7 - Torsion Angles (Degrees)

Table S8 - Contact Distances (Angstrom)

Table S9 - Hydrogen Bonds (Angstrom, Deg)





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