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November 1, 1983Acta Crystallographica Section A Foundations of Crystallography10,388 citations

On enantiomorph-polarity estimation

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HFH. D. Flack

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Abstract

The behaviour of Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds. An alternative parameter x, based on incoherent scattering from twin components related by a centre of symmetry, is also considered. It is found that both parameters are very well adapted to implementation in a least-squares program and converge well. The η parameter can give false and over-precise indications of chirality-polarity for structures which are nearly centrosymmetric, whereas the x parameter does not have this fault and converges more rapidly than η.

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H. D. Flack (1983) studied this question.

synapsesocial.com/papers/6a075e0a02b4a6d6a3d3f4fehttps://doi.org/10.1107/s0108767383001762
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