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Accurate crystal structures and chemical properties from NoSpherA2.

Kleemiss, Florian and Dolomanov, Oleg V. and Bodensteiner, Michael and Peyerimhoff, Norbert and Midgley, Laura and Bourhis, Luc J. and Genoni, Alessandro and Malaspina, Lorraine A. and Jayatilaka, Dylan and Spencer, John L and White, Fraser and Grundkötter-Stock, Bernhard and Steinhauer, Simon and Lentz, Dieter and Puschmann, Horst and Grabowsky, Simon (2021) 'Accurate crystal structures and chemical properties from NoSpherA2.', Chemical science., 12 . pp. 1675-1692.

Abstract

The relationship between the structure and the properties of a drug or material is a key concept of chemistry. Knowledge of the three-dimensional structure is considered to be of such importance that almost every report of a new chemical compound is accompanied by an X-ray crystal structure – at least since the 1970s when diffraction equipment became widely available. Crystallographic software of that time was restricted to very limited computing power, and therefore drastic simplifications had to be made. It is these simplifications that make the determination of the correct structure, especially when it comes to hydrogen atoms, virtually impossible. We have devised a robust and fast system where modern chemical structure models replace the old assumptions, leading to correct structures from the model refinement against standard in-house diffraction data using no more than widely available software and desktop computing power. We call this system NoSpherA2 (Non-Spherical Atoms in Olex2). We explain the theoretical background of this technique and demonstrate the far-reaching effects that the improved structure quality that is now routinely available can have on the interpretation of chemical problems exemplified by five selected examples.

Item Type:Article
Full text:(AM) Accepted Manuscript
Available under License - Creative Commons Attribution Non-commercial 3.0.
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Full text:(AM) Accepted Manuscript
Available under License - Creative Commons Attribution Non-commercial 3.0.
Download PDF
(3315Kb)
Full text:(AM) Accepted Manuscript
Available under License - Creative Commons Attribution Non-commercial 3.0.
Download Other (Crystal data structure)
(5909Kb)
Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1039/D0SC05526C
Publisher statement:This Open Access Article is licensed under a Creative Commons Attribution-Non Commercial 3.0 Unported Licence
Date accepted:06 November 2020
Date deposited:10 November 2020
Date of first online publication:09 November 2020
Date first made open access:10 November 2020

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