Hoser Anna, Madsen Anders Ø
Faculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw 02-093, Poland.
Department of Pharmacy, University of Copenhagen, Copenhagen, Denmark.
IUCrJ. 2025 Jul 1;12(Pt 4):421-434. doi: 10.1107/S2052252525004361.
The Debye-Waller factor, introduced a century ago, remains a fundamental component in the refinement of crystal structures against X-ray, neutron and electron diffraction data. This review marks its centenary by exploring its applications in small-molecule crystallography. We provide a historical overview of the development of the Debye-Waller factor and its foundations in lattice dynamics. The review discusses the practical use of anisotropic displacement parameters and their role in accurate structure determination. We also address the challenges and advancements in modelling thermal motion and disorder, the role of multi-temperature measurements and modern computational approaches.
德拜-瓦勒因子于一个世纪前被提出，至今仍是依据X射线、中子和电子衍射数据精修晶体结构的一个基本要素。本综述通过探讨其在小分子晶体学中的应用来纪念其百年诞辰。我们提供了德拜-瓦勒因子发展历程及其晶格动力学基础的历史概述。本综述讨论了各向异性位移参数的实际应用及其在精确结构测定中的作用。我们还阐述了热运动和无序建模方面的挑战与进展、多温度测量的作用以及现代计算方法。
