Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

Day, G.M.; Cooper, T.G.; Cruz-Cabeza, A.J.; Hejczyk, K.E.; Ammon, H.L.; Boerrigter, S.X.M.; Tan, J.S.; Della Valle, R.G.; Venuti, E.; Jose, J.; Gadre, S.R.; Desiraju, G.R.; Thakur, T.S.; van Eijck, B.P.; Facelli, J.C.; Bazterra, V.E.; Ferraro, M.B.; Hofmann, D.W.M.; Neumann, M.A.; Leusen, F.J.J.; Kendrick, J.; Price, S.L.; Misquitta, A.J.; Karamertzanis, P.G.; Welch, G.W.A.; Scheraga, H.A.; Arnautova, Y.A.; Schmidt, M.U.; van de Streek, J.; Wolf, A.K.; Schweizer, B.

doi:10.1107/S0108768109004066

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

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Figure 5
Overlays of the unit-cell contents of the four observed crystal structures, (XII)–(XV), and an example of one of the successful predictions for each. Observed structures are given in green, and the predicted structures in red. (a) Crystal structure of (XII) (green) and Ammon.XII.2 (red); (b) crystal structure of (XIII) (green) and Price.XIII.1 (red); (c) crystal structure of (XIV) (green) and vanEijck.XIV.1 (red); (d) crystal structure of (XV) (green) and NeumannLeusenKendrick.XV.1 (red).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 65| Part 2| March 2009| Pages 107-125

doi:10.1107/S0108768109004066

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