Solving molecular compounds from powder diffraction data: are results always reliable?

Angela Altomare

doi:10.1107/S2052252522006571

Solving molecular compounds from powder diffraction data: are results always reliable?

IUCrJ. 2022 Jun 30;9(Pt 4):403-405. doi: 10.1107/S2052252522006571. eCollection 2022 Jul 1.

Author

Angela Altomare¹

Affiliation

¹ Institute of Crystallography, CNR, Bari, Via Amendola 122/O, Bari 70126, Italy.

Abstract

Commentary is given on a paper [Schlesinger et al. (2022). IUCrJ, 9, 406-424.] reporting on ambiguous structure determination from powder data using four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns.

Keywords: ambiguous structure determination; low crystallinity; pair distribution function; powder diffraction; solid-state nuclear magnetic resonance; structure solution.