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
Acknowledgements
Peter Erk (BASF) is gratefully acknowledged for providing the original X-ray powder data of the α-phase of P.Y. 110. Tanja Reipen and Hans-Walter Stein (Clariant, now Heubach, Frankfurt) are gratefully acknowledged for the preparation of the β-phase of P.Y. 110. Edith Alig (Goethe University, Frankfurt) is gratefully acknowledged for the collection of the powder diffraction pattern of the β form. JvdS gratefully acknowledges the Villum Foundation (Denmark) for financial support (project no. VKR023111) for hardware and software. SNI gratefully acknowledges a grant from the Deutscher Akademischer Austauschdienst (DAAD) through the “Forschungsaufenthalte für Hochschullehrer und Wissenschaftler” programme in 2007. Avant-garde Materials Simulation GmbH (Germany) is gratefully acknowledged for providing a complimentary copy of GRACE. Crystal structures were visualised using Mercury [27].
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Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: None declared.
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Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
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