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Science 5 February 1965:
Vol. 147. no. 3658, pp. 605 - 606
DOI: 10.1126/science.147.3658.605
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Articles

Crystal Packing of Molecules

Donald E. Williams 1

1 Institute for Atomic Research and Department of Chemistry, Iowa State University, Ames

The packing position of a molecule of known or assumed dimensions in a crystal can be found by minimizing the energy of the crystal with respect to molecular position by the method of steepest descent. Molecular flexibility can be introduced by allowing internal rotation about selected bonds. The method can be used to solve the diffraction phase problem in appropriate cases.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Computer Calculation of Molecular Crystal Structures.
D. E. Williams (1968)
Science 159, 645-646
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Science. ISSN 0036-8075 (print), 1095-9203 (online)