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Figure 2
COMPACK overlays of structure 145 of compound XXVIII and the reference experimental polymorph. Results are shown for the initial structure provided by the CCDC (top) and after full geometry optimization (bottom) with a convergence threshold of 0.005 eV Å−1.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 80| Part 6| December 2024| Pages 595-605
https://doi.org/10.1107/S2052520624002774
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