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- Title
Crystal structures of two phases of Pigment Yellow 110 from X-ray powder diffraction data.
- Authors
van de Streek, Jacco; Ivashevskaya, Svetlana N.; Schmidt, Martin U.
- 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 ‾ 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.
- Subjects
X-ray powder diffraction; CRYSTAL structure; DENSITY functional theory; PIGMENTS
- Publication
Zeitschrift für Kristallographie. Crystalline Materials, 2023, Vol 238, Issue 5/6, p217
- ISSN
2194-4946
- Publication type
Article
- DOI
10.1515/zkri-2023-0003