Single-crystal structure analysis of non-deuterated triglycine sulfate by neutron diffraction at 20 and 298 K: a new disorder model for the 298 K structure

Terasawa, Y.; Ohhara, T.; Sato, S.; Yoshida, S.; Asahi, T.

doi:10.1107/S2056989022000858

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 5
[001] projection of the unit cell and detail of the hydrogen bond between GII and GIII of HTGS at 298 K with hydrogen bonds shown as dashed lines. The short O15—H15⋯O3 bonds are shown as pink dashed lines. Atoms N11 and N11B are disordered with occupancies of 87.5%/12.5%. Model 1 (a); a single-minimum potential energy model for H5; model 2 (b); a double-minimum potential-energy model for H15 and H3. Symmetry codes: (v) 1 − x, − $[{1\over 2}]$ + y, 1 − z; (vi) 1 − x, − $[{1\over 2}]$ + y, 2 − z; (vii) x, −1 + y, 1 + z.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 78| Part 3| March 2022| Pages 306-312

https://doi.org/10.1107/S2056989022000858

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