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Updated: Jul 20, 2026

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Centrosymmetric and pseudo-centrosymmetric structures refined as non-centrosymmetric
H D Flack1, G Bernardinelli, D A Clemente
1Laboratoire de Cristallographie, University of Geneva, Switzerland. howard.flack@cryst.unige.ch
Acta Crystallographica. Section B, Structural Science
|September 20, 2006
Summary
The Flack parameter
Area of Science:
- Crystallography and materials science.
Background:
- The Flack parameter is crucial for determining the absolute structure of non-centrosymmetric crystals.
- Its behavior in centrosymmetric and pseudo-centrosymmetric cases is not fully understood.
Purpose of the Study:
- To investigate the Flack parameter's behavior in centrosymmetric and pseudo-centrosymmetric crystal structures.
- To establish a theoretical basis for observed Flack parameter values.
- To develop an a priori method for estimating the Flack parameter's uncertainty.
Main Methods:
- Analysis of published crystal structure data.
- Theoretical modeling of Flack parameter behavior.
- Development of a predictive model for Flack parameter uncertainty.
Main Results:
- Flack parameter values in centrosymmetric structures are highly dependent on Friedel coverage.
- Significant Flack parameter values can be obtained for pseudo-centrosymmetric structures.
- An a priori method for estimating Flack parameter uncertainty based on composition and wavelength was developed.
Conclusions:
- The study clarifies the behavior of the Flack parameter in challenging crystal structures.
- A new method for uncertainty estimation aids in structural analysis.
- Potential biases and data inconsistencies related to the Flack parameter are highlighted.
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