Crystal structures of two phases of Pigment Yellow 110 from X-ray powder diffraction data

Abstract

Abstract The crystal structure of the β-phase of Pigment Yellow 110 was determined from X-ray Powder Diffraction (XRPD) data. The crystal structure of the α-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 complement the powder data. The α- and β-form crystallise in P 1 ‾ $P\overline{1}$ and P21/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.