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• W4322732024 endingPage "137" @default.
• W4322732024 startingPage "122" @default.
• W4322732024 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." @default.
• W4322732024 created "2023-03-03" @default.
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• W4322732024 date "2023-02-24" @default.
• W4322732024 modified "2023-10-18" @default.
• W4322732024 title "Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C₃₂H₂₄Cl₂N₈O₂" @default.
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• W4322732024 doi "https://doi.org/10.1107/s2052520623000720" @default.
• W4322732024 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36920875" @default.
• W4322732024 hasPublicationYear "2023" @default.
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