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Figure 2
(a) Molecular structure of DDD showing the zwitterion configuration found in the crystal structure. (b) HAR-refined structure of tri-aspartic acid trihydrate at 8 K; one asymmetric unit plus an additional DDD tripeptide to illustrate the hydrogen bonding network. There are two pairs of mutually exclusive disordered water molecules [pair * with refined occupancies 0.13/0.87 (O41/O51), and pair Δ with 0.25/0.75 (O21/O31)]. Hydrogen atoms in the disordered water were refined isotropically; all others anisotropically with restraints where necessary (Section 3.2.4[link]). (c) HAR-refined structure of tri-aspartic acid trihydrate at 100 K; one asymmetric unit plus an additional DDD tripeptide to illustrate the hydrogen bonding network. Disorder is shown. All hydrogen atoms were refined anisotropically with restraints, where necessary. All ADPs at a 50% probability level, isotropic ones at arbitrary scale. All atom labels are given in Fig. S1. Pictures generated with OLEX2.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 81| Part 5| October 2025| Pages 484-497
https://doi.org/10.1107/S2052520625006110
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