Effect of pressure on the crystal structure of α-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure

Moggach, S.A.; Allan, D.R.; Parsons, S.; Sawyer, L.

doi:10.1107/S0108768105042072

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

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Figure 7
The Hirshfeld surface of GLYGLY at (a)–(c) ambient temperature and pressure, and (d)–(f) 4.7 GPa. The surfaces at both ambient pressure and 4.7 GPa have been separated into three orientations where (a) and (d) represent the GLYGLY molecule as viewed approximately perpendicular to the (10 $[\overline 1]$ ) plane. Both (b) and (e), and (c) and (f) represent 90° increment rotations about the vertical axis from (a) and (d). In comparing both the ambient pressure and 4.7 GPa structures, all hydrogen bonds have been normalized to neutron distances (C—H = 1.083 and N—H = 1.009 Å). Surfaces have been mapped over two ranges between [a(i)–f(i)] d_e, 0.68–2.31 Å and [a(ii)–f(ii)] 1.1–1.5 Å. The molecules beside the surfaces have been added for clarity; for numbers refer to the text. Colour scheme: C grey, N blue, O red and H white.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 62| Part 2| March 2006| Pages 310-320

doi:10.1107/S0108768105042072

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