Ab initio structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data – a combined use of X-ray, molecular and solid-state DFT study

Smrčok, Ľ.; Jorík, V.; Scholtzová, E.; Milata, V.

doi:10.1107/S0108768107006568

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 3
Distribution of the relative errors, Δd/d (where Δd = d − d_ref), of the bond distances between non-H atoms for all the refinements displayed as a box-and-whisker plot. In this type of plot boxes cover the data between the lower and upper quartiles with a median value lying between them. Whisker indicates the lower and upper extremes of the distribution, outliers are marked separately. For the reference values the distances obtained by the optimization of molecular geometry were used. From left to right: three boxes for X/U Rietveld refinements are separated from the results of X + U refinements by the box corresponding to energy minimization in the solid state (E). Diamonds in the W50(X + U) case indicate outliers.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 63| Part 3| May 2007| Pages 477-484

doi:10.1107/S0108768107006568

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