On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative

Shteingolts, S.A.; Voronina, J.K.; Saifina, L.F.; Shulaeva, M.M.; Semenov, V.E.; Fayzullin, R.R.

doi:10.1107/S2052520621009690

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

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Figure 3
Contour maps of exact deformation electron density δρ(r) in the planes of the labelled atoms of the isocyanurate moiety (a) and ester (b) and sulfonyl (c) functional groups calculated from the wavefunction-derived electron density. Unless otherwise stated hereinafter, blue, green and red colours are reserved for positive, zero and negative function values, respectively; the contour step for the δρ(r) maps is equal to 0.1 e Å⁻³.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 871-891

https://doi.org/10.1107/S2052520621009690

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