Skip to Main content Skip to Navigation
Journal articles

Accurate Crystal Structures and Chemical Properties from NoSpherA2

Abstract : The relationship between the structure and the properties of a drug or material is a key concept of chemistry. Knowledge of the three-dimensional structure is considered to be of such importance that almost every report of a new chemical compound is accompanied by an X-ray crystal structure-at least since the 1970s when diffraction equipment became widely available. Crystallographic software of that time was restricted to very limited computing power, and therefore drastic simplifications had to be made. It is these simplifications that make the determination of the correct structure, especially when it comes to hydrogen atoms, virtually impossible. We have devised a robust and fast system where modern chemical structure models replace the old assumptions, leading to correct structures from the model refinement against standard in-house diffraction data using no more than widely available software and desktop computing power. We call this system NoSpherA2 (Non-Spherical Atoms in Olex2). We explain the theoretical background of this technique and demonstrate the far-reaching effects that the improved structure quality that is now routinely available can have on the interpretation of chemical problems exemplified by five selected examples.
Complete list of metadatas

Cited literature [104 references]  Display  Hide  Download

https://hal.univ-lorraine.fr/hal-02999755
Contributor : Alessandro Genoni <>
Submitted on : Wednesday, November 11, 2020 - 8:15:02 AM
Last modification on : Friday, November 13, 2020 - 8:20:06 AM

File

D0SC05526C.pdf
Explicit agreement for this submission

Identifiers

Collections

Citation

Florian Kleemiss, Oleg Dolomanov, Michael Bodensteiner, Norbert Peyerimhoff, Laura Midgley, et al.. Accurate Crystal Structures and Chemical Properties from NoSpherA2. Chemical Science , The Royal Society of Chemistry, 2021, ⟨10.1039/D0SC05526C⟩. ⟨hal-02999755⟩

Share

Metrics

Record views

13

Files downloads

8