Crystal structure of diclazuril, C17H9Cl3N4O2

Kaduk, James A.; Gates-Rector, Stacy; Blanton, Thomas N.

doi:10.1017/s0885715622000410

Crystal structure of diclazuril, C₁₇H₉Cl₃N₄O₂

Journal Article · Mon Oct 03 04:00:00 EDT 2022 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000410· OSTI ID:2423340

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Illinois Institute of Technology, Chicago, IL (United States); North Central College, Naperville, IL (United States)
ICDD, Newtown Square, PA (United States)

The crystal structure of diclazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diclazuril crystallizes in space group P2₁/a (#14) with a = 27.02080(18), b = 11.42308(8), c = 5.36978(5) Å, β = 91.7912(7)°, V = 1656.629(15) Å³, and Z = 4. The crystal structure consists of layers of molecules parallel to the ac-plane. A strong N–H∙∙∙O hydrogen bond links the molecules into dimers along the a-axis with a graph set R2,2(8). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2423340

Journal Information:: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 4 Vol. 37; ISSN 0885-7156

Publisher:: Cambridge University PressCopyright Statement

Country of Publication:: United States

Language:: English

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Crystal structure of diclazuril, C17H9Cl3N4O2

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