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The use of punched cards in molecular structure determinations. III. Structure-factor calculations of X-ray crystallography

✍ Scribed by Donohue, J. ;Schomaker, V.


Book ID
114515426
Publisher
International Union of Crystallography
Year
1949
Tongue
English
Weight
497 KB
Volume
2
Category
Article
ISSN
0365-110X

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## Abstract 1‐Hydroxymethylindazole and 1‐hydroxymethylbenzotriazole have been studied in solution by ^1^H, ^13^C and ^15^N NMR spectroscopy and the X‐ray structure of the second compound determined. DFT and GIAO calculations have been used to discuss geometries, energies (comparatively with 2‐subs