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Comparison of Calculated and Experimental Powder X-Ray Diffraction Patterns of Organic Materials

Published online by Cambridge University Press:  06 March 2019

J. S. Cantrell ,
T. A. Belter  and
D. B. Sullenger
J. S. Cantrell
Affiliation:
Chemistry Department, Miami university, Oxford, Ohio 45056
T. A. Belter
Affiliation:
Chemistry Department, Miami university, Oxford, Ohio 45056
D. B. Sullenger
Affiliation:
Monsanto Research Corporatlon-Mound, *, Miamisburg, Ohio 45342
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Abstract

The Powder Data File (PDF) contains far fewer organic entries than inorganic ones despite the existence of many more organic compounds. The ready availability of many of the missing organic substances affords their potential inclusion via quality experimental patterns. Considerable expansion of the organic portion of the PDF is also available via computation from the extensive published single crystal literature. Careful comparison of calculated and experimental patterns can be quite useful in resolving problems encountered in patterns from each source and ir more fully characterizing "real-life" materials. Examples of this interplay are presented, featuring, particularly, explosive compounds, an especially sparsely populated portion of the PDF.

Type
V. X-Ray and Neutron Diffraction Applications Including Superconductors
Information
Advances in X-Ray Analysis , Volume 31: Thirty-Sixth Annual Conference on Applications of X-ray Analysis, August 3-7, 1987 , 1987 , pp. 371 - 376
Copyright
Copyright © International Centre for Diffraction Data 1987

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