The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam

Research output: Contribution to journalJournal articleResearchpeer-review


  • Fulltext

    Final published version, 645 KB, PDF document

Crystalline magnesium stearate has been extensively used as an additive in pharmaceutical and other industries for decades. However, the lack of suitably large crystals has hindered the determination of the crystal structure and thereby a more fundamental understanding of the structure-functionality relationship. Presented here is the structure of magnesium stearate trihydrate as determined from X-ray diffraction data of a micrometre-sized single crystal measured at a fourth-generation synchrotron facility. Despite the small size of the single crystals and the weak diffraction, it was possible to determine the positions of the non-hydrogen atoms reliably. Periodic dispersion-corrected density functional theory calculations were used to obtain the positions of the hydrogen atoms playing an important role in the overall organization of the structure via a hydrogen-bond network.

Original languageEnglish
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Pages (from-to)330-335
Publication statusPublished - 2023

    Research areas

  • magnesium stearate trihydrate, molecular crystals, pharmaceutical solids

ID: 366498777