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Four different structural models, which all fit the same X-ray powder pattern, were obtained in the structure determination of 4,11-difluoroquinacridone (C20H10N2O2F2) from unindexed X-ray powder data by a global fit.… Click to show full abstract
Four different structural models, which all fit the same X-ray powder pattern, were obtained in the structure determination of 4,11-difluoroquinacridone (C20H10N2O2F2) from unindexed X-ray powder data by a global fit. All models are chemically sensible, but differ in their lattice parameters, space groups, Z, Z′, molecular packing and hydrogen bond patterns, and were investigated by fit to the pair-distribution function, solid-state NMR and lattice-energy minimizations.
Keywords:
structure determination;
different structural;
four different;
ray powder;
powder;
structural models
Journal Title: IUCrJ
Year Published: 2022
Link to full text (if available)
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Journal Title: IUCrJ
Year Published: 2022
Link to full text (if available)
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recommendations!