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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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| Yayımlandı: | Chem Sci |
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| Asıl Yazarlar: | , , , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
The Royal Society of Chemistry
2020
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| 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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