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Optimizing disordered crystal structures


Linden, Anthony (2023). Optimizing disordered crystal structures. Acta Crystallographica. Section C: Structural Chemistry, 79(3):69-70.

Abstract

A mixed-crystal full-mol­ecule disorder situation is revisited in Parkin et al. [Acta Cryst. (2023), C79, 77–82]. A new inter­pretation of the data leads to the conclusion that the crystal structure is more likely to be a three-component superposition of enantiomers and the meso isomer of an organic compound and the article is thus a good learning example for dealing with a highly disordered structure.

Abstract

A mixed-crystal full-mol­ecule disorder situation is revisited in Parkin et al. [Acta Cryst. (2023), C79, 77–82]. A new inter­pretation of the data leads to the conclusion that the crystal structure is more likely to be a three-component superposition of enantiomers and the meso isomer of an organic compound and the article is thus a good learning example for dealing with a highly disordered structure.

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Additional indexing

Item Type:Journal Article, refereed, further contribution
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:disorder; disorder modelling; whole molecule disorder; commentary
Language:English
Date:1 March 2023
Deposited On:16 Mar 2023 09:00
Last Modified:30 Mar 2024 02:34
Publisher:Wiley-Blackwell Publishing, Inc.
ISSN:2053-2296
OA Status:Hybrid
Free access at:PubMed ID. An embargo period may apply.
Publisher DOI:https://doi.org/10.1107/s2053229623001547
PubMed ID:36871287
  • Content: Published Version
  • Language: English
  • Licence: Creative Commons: Attribution 4.0 International (CC BY 4.0)