Kleemiss, Florian and Dolomanov, Oleg V. and Bodensteiner, Michael and Peyerimhoff, Norbert and Midgley, Laura and Bourhis, Luc J. and Genoni, Alessandro and Malaspina, Lorraine A. and Jayatilaka, Dylan and Spencer, John L. and White, Fraser and Grundkoetter-Stock, Bernhard and Steinhauer, Simon and Lentz, Dieter and Puschmann, Horst and Grabowsky, Simon (2021) Accurate crystal structures and chemical properties from NoSpherA2. CHEMICAL SCIENCE, 12 (5). pp. 1675-1692. ISSN 2041-6520, 2041-6539
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON-DENSITY; MOLECULAR-STRUCTURE; CHARGE-DENSITY; NEUTRON-DIFFRACTION; DATA-BANK; L-ALANINE; CRYSTALLOGRAPHY; HYDROQUINONE; REFINEMENT; ENERGIES |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 13 Sep 2022 09:32 |
| Last Modified: | 13 Sep 2022 09:32 |
| URI: | https://pred.uni-regensburg.de/id/eprint/48002 |
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