ArticleActa crystallographica. Section B, Structural science2010
Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.
Article in Acta crystallographica. Section B, Structural science, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 papers.
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38 citing papers in PubMed.
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- Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation.Journal of chemical theory and computation · 2024Article
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- High Temperature Electron Diffraction on Organic Crystals:Journal of the American Chemical Society · 2024Article
- Synthesis and Characterization of Two Novel Naphthalenediimide/Zinc Phosphonate Crystalline Materials Precipitated from Different Solvents.ACS omega · 2024Article
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- Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2022Article
- Psilocybin: crystal structure solutions enable phase analysis of prior art and recently patented examples.Acta crystallographica. Section C, Structural chemistry · 2022Article
- Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM).Crystal growth & design · 2021Article
- Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing.Journal of applied crystallography · 2021Article
- Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions.Journal of applied crystallography · 2021Article
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2 authors.
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Abstract
This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.
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