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.

中文翻译：

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使用微聚焦同步加速器 X 射线束从微米级单晶确定三水硬脂酸镁的结构

几十年来，结晶硬脂酸镁作为添加剂广泛应用于制药和其他行业。然而，缺乏适当大的晶体阻碍了晶体结构的确定，从而阻碍了对结构-功能关系的更基本的理解。这里介绍的是三水硬脂酸镁的结构，该结构是根据第四代同步加速器设施测量的微米级单晶的 X 射线衍射数据确定的。尽管单晶尺寸小且衍射弱，但仍然可以可靠地确定非氢原子的位置。使用周期性色散校正密度泛函理论计算来通过氢键网络获得在结构的整体组织中起重要作用的氢原子的位置。