Crystal Structures of Two Phases of Pigment Yellow 110 from X-ray Powder Diffraction Data

The crystal structure of the beta-phase of Pigment Yellow 110 was determined from X-ray Powder Diffraction (XRPD) data. The crystal structure of the alpha-phase (Erk et al., CrystEngComm 2004, 6, 474) is re-refined against the original XRPD data to modern-day standards. Dispersion-corrected density functional theory calculations are used to comple-ment the powder data. The alpha- and beta-form crystallise in P (1) over bar and P2(1)/c, respectively, with the P.Y. 110 molecule occupying a centre of symmetry in both forms. Both polymorphs are layered structures consisting of infinite chains of hydrogen-bonded molecules.