Quantifying Pseudosymmetry in Molecular Crystals
Year: 2025
Type: conference-abstract
Abstract: Crystal structures that exhibit approximate higher-order symmetry compared with their assigned space group are commonly termed pseudosymmetric. Unlike errors in space group assignments, which are corrected and well-documented in crystallographic databases, information about approximate symmetry is not always readily accessible, and generally lack clear quantification. Here we propose a shift in perspective on crystal pseudosymmetry, introducing quantification through the continuous symmetry measure (CSM) approach. This method, which has proven effective in numerous studies on individual molecules is applied to address crystals in which symmetry arises from the spatial arrangement of molecular sets, irrespective of the symmetry of the individual molecules. The method enables the analysis of extensive crystallographic datasets, uncovering hidden insights associated with approximate symmetry. This approach revises the binary classification of symmetric and asymmetric crystals, introducing a continuous, quantitative, and informative gradient of symmetry. Results of CSM analysis for a variety of crystals will be discussed.
Source: Structural Dynamics
DOI: 10.1063/4.0000855
Author: Inbal Tuvi-Arad
Institution: Open University of Israel
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,200
OpenAlex ID: W7101395182
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