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Figure 9
A `novel' heterocyclic ring. (a) and (b) the crystal structure of a `novel' heterocyclic ring with misassigned elements. The published crystal structure is shown on the left, the minimized structure is shown on the right. (c) and (d) the crystal structure of common borax. The experimental crystal structure is shown on the left, the minimized structure (including optimization of the unit cell) is shown on the right. The incorrect element assignments in the structure in the top row clearly do not correspond to a stable minimum according to the d-DFT method, whereas the correct structure is reproduced perfectly. Na and B atoms are shown in purple and in pink, respectively.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
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