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Updated: Jun 12, 2026

Microcrystal Electron Diffraction of Small Molecules
Published on: March 15, 2021
Determination of bonding radii from small-molecule crystal structures
Eglė Šidlauskaitė1,2, Andrius Merkys3, Antanas Vaitkus1
1Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, LT-10257, Vilnius, Lithuania.
Abstract:
X-ray crystallography rarely captures chemical bonding between atoms of a structure in question. Most of the time distance-based heuristics are applied to establish the pairs of bonded atoms. One class of such heuristics depends on a set of bonding radii that estimate the idealised size of each chemical element in a bond. This publication describes an unsupervised workflow for deriving a bonding radii set from crystal structure data in the Crystallography Open Database.
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