Abstract
This study demonstrates the accuracy of powder X-ray diffraction (PXRD) in determining the crystal structures of four organic molecules by comparing the structural information obtained from both single-crystal X-ray diffraction (SXRD) and PXRD techniques. Results showed that the PXRD technique had approximately the same precision as the SXRD technique. The majority of the relative deviations from PXRD-derived lattice parameters were within ±0.2 % of the correct values (average of the SXRD data), whereas the relative deviations in bond lengths and angles are within ±1.0 %. All of the relative deviations were subjected to normal statistical distributions (μ = 0) and coincided with the SXRD data. As an auxiliary implement of SXRD, PXRD is clearly an effective and powerful technique in establishing an accurate characterization of organic molecules.
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Li, S., Wu, X., Pan, Q. et al. Comparison of the accuracy of powder and single-crystal X-ray diffraction techniques in determining organic crystal structure. Chin. Sci. Bull. 59, 497–501 (2014). https://doi.org/10.1007/s11434-013-0074-8
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DOI: https://doi.org/10.1007/s11434-013-0074-8