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Microcrystal Electron Diffraction Study of Multi-component Salt and Cocrystal Forms of 3-Nitrobenzoic Acid and Pyrimethanil

Available from Triclinic Labs, LLC

Microcrystal Electron Diffraction Study of Multi-component Salt and Cocrystal Forms of 3-Nitrobenzoic Acid and Pyrimethanil

Content Summary

Three single-phase crystals containing 3-nitrobenzoic acid (NBA) and pyrimethanil (PYR) in a 1:1 stoichiometry were found, and their structures were determined. This system (NBA•PYR), whose components have a ΔpKa <1, can crystallize in one salt and two cocrystal forms. Structures were determined using both single-crystal X-ray diffraction (XRD) and microcrystal electron diffraction
(microED). Both methods produced essentially equivalent crystallographic results that independent-ly allow the solid form assignment of either salt or cocrystal. A remarkable result from the microED analysis was the complete crystal structure solution of a new polymorph of the cocrystal from a sin-gle impurity particle.

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