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Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts

Alternative (‘repeat’) determinations of organic crystal structures deposited in the Cambridge Structural Database are analysed to characterise the nature and magnitude of the differences between structure solutions obtained by diffraction methods. Of the 3132 structure pairs considered, over 20% ex...

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Detaylı Bibliyografya
Yayımlandı:Chem Sci
Asıl Yazarlar: Widdifield, Cory M., Farrell, James D., Cole, Jason C., Howard, Judith A. K., Hodgkinson, Paul
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: The Royal Society of Chemistry 2020
Konular:
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC8157514/
https://ncbi.nlm.nih.gov/pubmed/34122800
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc04964a
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