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Direct Solution of Organic Crystal Structures from Molecular Packing Considerations

Abstract

A LARGE body of information on bond lengths and angles, and on intra- and inter-molecular contact distances has been amassed. Because of this, and because high speed computers are now available, the solution of crystal structures without diffraction data (except for the crystallographic constants of the unit cell) is an interesting challenge1. We wish to report some experience with a FORTRAN computer programme (SEARCH) currently being developed2,3 which has successfully tackled this task in several instances.

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References

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RABINOVICH, D., SCHMIDT, G. Direct Solution of Organic Crystal Structures from Molecular Packing Considerations. Nature 211, 1391–1393 (1966). https://doi.org/10.1038/2111391a0

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