Mapping structure–property relationships in a 6-oxo-verdazyl radical by variable pressure crystallography and density functional theory

Brookes, J.R.; Kumar, V.J.; Jones, I.M.; Summers, A.M.; Bird, S.A.; Low, P.J.; Moggach, S.A.; Spagnoli, D.

doi:10.1107/S2052520626006220

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

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Figure 6
(a) Changes in the slip angle ϕ of the C(10) hydrogen bond change and percentage deviation (PD) of d_C(10), the intermolecular hydrogen bond distance with respect to applied hydrostatic pressure. A schematic representation of the angle and distance in the (b) LP (left) and HP (right) phases. (c) A histogram of C=O⋯H—Ph distance on the CSD (Groom et al., 2016

). The O⋯H distance of LP pTolOV at ambient pressure and 2.30 GPa, and HP pTolOV at 2.73 GPa are highlighted in green, orange and red, respectively.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 82| Part 4| August 2026|

https://doi.org/10.1107/S2052520626006220

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