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Pigment Orange 5, also known as “Dinitroaniline Orange”, is an industrially produced azo pigment. The structure was solved from routinely measured lab X-ray powder data without indexing, by means of a newly developed combination of lattice energy minimization and simultaneous fit to the X-ray powder diagram. Finally, the structure was refined by Rietveld methods using restraints. Pigment Orange 5 crystallizes in space group  P 2 1 / a  with  a  = 16.365(5) Å,  b  = 12.874(4) Å,  c  = 6.924(2) Å,  β  = 100.143(2)°,  Z  = 2. The molecules are almost planar and form stacks along the  c  axis.

Pigment Orange 5: crystal structure determination from a non-indexed X-ray powder diagram