Invarioms for improved absolute structure determination of light-atom crystal structures

Acta Crystallographica. Section A, Foundations of Crystallography
B DittrichTibor Koritsanszky

Abstract

The determination of molecular absolute configuration from an X-ray analysis for structures that contain only light elements is challenging owing to the weak anomalous dispersion signal. The achievable precision of the Flack x parameter for such structures is therefore limited, especially when the independent-atom model is employed. Invariom modelling can improve this situation. Invarioms are theoretically predicted pseudoatoms within the Hansen & Coppens multipole formalism. They are transferable from one molecule to another and provide generalized aspherical atomic form factors. It is shown that, by application of the invariom approach, the precision and standard uncertainty of the Flack x parameter and therefore the reliability of deducing molecular chirality in an absolute structure determination can be improved.

Citations

Feb 18, 2011·Acta Crystallographica. Section A, Foundations of Crystallography·Joanna Maria BąkPaulina Maria Dominiak
Apr 20, 2012·Acta Crystallographica. Section A, Foundations of Crystallography·Sławomir DomagałaChristian Jelsch
Jan 20, 2011·Acta Crystallographica. Section B, Structural Science·Sławomir DomagałaChristian Jelsch
May 23, 2012·Acta Crystallographica. Section B, Structural Science·C J SchürmannB Dittrich
May 31, 2013·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Simon ParsonsTrixie Wagner
Dec 19, 2014·Chemistry Central Journal·Anna Krawczuk, Piero Macchi
Apr 26, 2013·Angewandte Chemie·Michael MüllerChristian Griesinger
Apr 17, 2014·Chemistry : a European Journal·Yulia V NelyubinaKonstantin A Lyssenko
Aug 1, 2014·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Eduardo C Escudero-AdánPablo Ballester
Jul 31, 2013·Acta Crystallographica. Section D, Biological Crystallography·K PröpperB Dittrich
Oct 6, 2017·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Claudia M WandtkeBirger Dittrich
Jan 6, 2018·Acta Crystallographica. Section C, Structural Chemistry·Muhammad Umer FaroqueMuhammad Nawaz Tahir
Nov 21, 2007·Organic & Biomolecular Chemistry·Peter Luger
Jul 15, 2009·Journal of the American Chemical Society·Bertrand FournierChristian Jelsch
Nov 13, 2021·Chirality·Ángela Valentín-PérezMichel Giorgi

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