Kristallstrukturen der Hydratstufen von Pigment Red 57:1

Bekö, Sándor L.; Hammer, Sonja M.; Schmidt, Martin

doi:10.1002/ange.201109082

Cited by 7 publications

(1 citation statement)

References 17 publications

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“…Since the phase transition is reversible, the HT phase cannot be obtained at RT. The quality of the powder patterns looked promising for structure solution from powder data, like it has been successfully done for many other organic pigments (see, e.g., refs − ). However, we could not obtain a reliable index of the patterns.…”

Section: Resultsmentioning

confidence: 91%

High Temperature Electron Diffraction on Organic Crystals: In Situ Crystal Structure Determination of Pigment Orange 34

Krysiak,

Plana-Ruiz,

Fink

et al. 2024

J. Am. Chem. Soc.

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Small molecule structures and their applications rely on good knowledge of their atomic arrangements. However, the crystal structures of these compounds and materials, which are often composed of fine crystalline domains, cannot be determined with single-crystal X-ray diffraction. Three-dimensional electron diffraction (3D ED) is already becoming a reliable method for the structure analysis of submicrometer-sized organic materials. The reduction of electron beam damage is essential for successful structure determination and often prevents the analysis of organic materials at room temperature, not to mention high temperature studies. In this work, we apply advanced 3D ED methods at different temperatures enabling the accurate structure determination of two phases of Pigment Orange 34 (C34H28N8O2Cl2), a biphenyl pyrazolone pigment that has been industrially produced for more than 80 years and used for plastics application. The crystal structure of the high-temperature phase, which can be formed during plastic coloration, was determined at 220 °C. For the first time, we were able to observe a reversible phase transition in an industrial organic pigment in the solid state, even with atomic resolution, despite crystallites being submicrometer in size. By localizing hydrogen atoms, we were even able to detect the tautomeric state of the molecules at different temperatures. This demonstrates that precise, fast, and low-dose 3D ED measurements enable high-temperature studies the door for general in situ studies of nanocrystalline materials at the atomic level.

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Section: Resultsmentioning

confidence: 91%