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.
Keywords
Polarity (international relations)Symmetry (geometry)Fault (geology)Chirality (physics)Estimation theoryScatteringLeast-squares function approximationStatistical physicsPhysicsComputer scienceMathematicsAlgorithmOpticsStatisticsChemistrySymmetry breakingGeologyQuantum mechanicsGeometry
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Publication Info
- Year
- 1983
- Type
- article
- Volume
- 39
- Issue
- 6
- Pages
- 876-881
- Citations
- 10355
- Access
- Closed
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Cite This
H. D. Flack
(1983).
On enantiomorph-polarity estimation.
Acta Crystallographica Section A Foundations of Crystallography
, 39
(6)
, 876-881.
https://doi.org/10.1107/s0108767383001762
Identifiers
- DOI
- 10.1107/s0108767383001762