ArticleActa crystallographica Section B, Structural science, crystal engineering and materials2023
Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C
Article in Acta crystallographica Section B, Structural science, crystal engineering and materials, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Quantifying Ultra-Low Pigment Solubilities by UV-Vis Spectroscopy: Implications for Toxicological Assessment.ACS measurement science au · 2026Article
- High Temperature Electron Diffraction on Organic Crystals:Journal of the American Chemical Society · 2024Article
- Unveiling the topology of partially disordered micro-crystalline nitro-perylenediimide with X-aggregate stacking: an integrated approach.Chemical science · 2024Article
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5 authors.
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Abstract
The crystallographic study of two polymorphs of the industrial pyrazolone Pigment Orange 13 (P.O.13) is reported. The crystal structure of the β phase was determined using single-crystal X-ray analysis of a tiny needle. The α phase was investigated using three-dimensional electron diffraction. The electron diffraction data contain sharp Bragg reflections and strong diffuse streaks, associated with severe stacking disorder. The structure was solved by careful analysis of the diffuse scattering, and similarities of the unit-cell parameters with the β phase. The structure solution is described in detail and this provides a didactic example of solving molecular crystal structures in the presence of diffuse scattering. Several structural models were constructed and optimized by lattice-energy minimization with dispersion-corrected DFT. A four-layer model was found, which matches the electron diffraction data, including the diffuse scattering, and agrees with X-ray powder data. Additionally, five further phases of P.O.13 are described.
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