NMR crystallography as a vital tool in assisting crystal structure determination from powder XRD data

Harris, Kenneth D. M. ORCID: https://orcid.org/0000-0001-7855-8598 2022. NMR crystallography as a vital tool in assisting crystal structure determination from powder XRD data. Crystals 12 (9) , 1277. 10.3390/cryst12091277

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Abstract

Powder X-ray diffraction (XRD) and solid-state NMR spectroscopy are complementary techniques for investigating the structural properties of solids, and there are considerable opportunities and advantages to applying these techniques synergistically together in determining the structural properties of crystalline solids. This article provides an overview of the potential to exploit structural information derived from solid-state NMR data to assist and enhance the process of crystal structure determination from powder XRD data, focusing in particular on the structure determination of organic molecular materials.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	MDPI
ISSN:	2073-4352
Funders:	EPSRC
Date of First Compliant Deposit:	23 September 2022
Date of Acceptance:	24 August 2022
Last Modified:	02 Aug 2024 13:05
URI:	https://orca.cardiff.ac.uk/id/eprint/152806

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