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

Mikkel Herzberg, Toms Rekis, Anders Støttrup Larsen, Ana Gonzalez, Jukka Rantanen, Anders Østergaard Madsen, C. M. Reddy

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

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.

Originalspråkengelska
Sidor (från-till)330-335
Antal sidor6
TidskriftActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volym79
DOI
StatusPublished - 2023 juli

Ämnesklassifikation (UKÄ)

  • Atom- och molekylfysik och optik

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