Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications

Galek, P.T.A.; Chisholm, J.A.; Pidcock, E.; Wood, P.A.

doi:10.1107/S2052520613033003

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

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Figure 6
A hypothetical two-dimensional representation of hydrogen-bonding sets, scored according to the hydrogen-bond propensity of pairs found in each (hydrogen-bond pairing score) and the coordination at individual donors and acceptors (hydrogen-bond coordination score). The coordination axis is inverted to reflect the type of energy-density plots used in CSP where the more stable structures have larger, more negative energies relative to a zero baseline.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 70| Part 1| January 2014| Pages 91-105

doi:10.1107/S2052520613033003

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