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Correction: Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)
Austin A.
Peach
ab,
Carl H.
Fleischer
III
ab,
Kirill
Levin
c,
Sean T.
Holmes
ab,
Jazmine E.
Sanchez
ab and
Robert W.
Schurko
*ab
aDepartment of Chemistry and Biochemistry, Florida State University, Tallahassee, FL 32306, USA. E-mail: rschurko@fsu.edu; Tel: +1 850 645 8614
bNational High Magnetic Field Laboratory, Tallahassee, FL 32310, USA
cDepartment of Chemistry and Biochemistry, McGill University, Montreal, Quebec, Canada
First published on 24th September 2024
Abstract
Correction for ‘Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)’ by Austin A. Peach et al., CrystEngComm, 2024, 26, 4782–4803, https://doi.org/10.1039/D3CE01306E.
The authors regret that there was an error in Fig. 5 of the manuscript which showed results for N,N-dimethylglycine HCl rather than for metformin HCl. The correct Fig. 5 is as shown here:
 | ||
| Fig. 5 A comparison of the DFT-D2* geometry-optimized structural model of metformin HCl derived from its known crystal structure (JAMRIY01) with two (from the set of four) validated structural models from S4 blind tests, 3–19 and 7–14, with ΓEFG = 0.059 and 0.067 MHz, Elat = 0.067 and 0 kJ mol−1, R = 0.962 and 0.086%, and RMSD = 0.007 and 0.007 Å, respectively. | ||
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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