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  • 1
    Electronic Resource
    Electronic Resource
    A computer program for the determination of the correct positions of misplaced molecules in crystal structures (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 484-485 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A program is described to determine the position of a correctly oriented but misplaced molecule with known or at least partially known stereochemistry. The program is written in Fortran IV and based on the combination of three methods: 1. Residual analysis. 2. Analysis of the packing. 3. Calculation of a figure of merit derived from the fulfilment of strong phase relationships based on triplets. By this program a unique determination of the translational parameters of the molecule was possible in most cases even for complex problems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889884012000
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