A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function

Gallo, G.; Terban, M.W.; Moudrakovski, I.; Huber, T.; Etter, M.; Ernst, M.; Hinrichsen, B.; Dinnebier, R.E.

doi:10.1107/S2052520621010088

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 3
The four molecular structures investigated by conformation analysis (a)–(d) and ranked by Pearson correlation coefficient (PCC) comparison to the experimental F(Q) and G(r) functions (e). Experimental and simulated patterns from the top performing conformations of molecules (a) and (b) are compared for F(Q) and G(r) (f, g) respectively.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 986-995

https://doi.org/10.1107/S2052520621010088

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