Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D

van de Streek, J.

doi:10.1107/S2052520615000724

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 1
The combination of low-resolution powder diffraction and dispersion-corrected density functional theory (DFT-D): low-resolution powder diffraction data provides a poorly resolved picture of the crystal packing, which combined with the excellent bond lengths and bond angles of DFT-D calculations leads to a crystal structure with both a reliable packing and reliable molecular geometries.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 71| Part 1| February 2015| Pages 89-94

doi:10.1107/S2052520615000724

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