Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

Bardwell, D.A.; Adjiman, C.S.; Arnautova, Y.A.; Bartashevich, E.; Boerrigter, S.X.M.; Braun, D.E.; Cruz-Cabeza, A.J.; Day, G.M.; Della Valle, R.G.; Desiraju, G.R.; van Eijck, B.P.; Facelli, J.C.; Ferraro, M.B.; Grillo, D.; Habgood, M.; Hofmann, D.W.M.; Hofmann, F.; Jose, K.V.J.; Karamertzanis, P.G.; Kazantsev, A.V.; Kendrick, J.; Kuleshova, L.N.; Leusen, F.J.J.; Maleev, A.V.; Misquitta, A.J.; Mohamed, S.; Needs, R.J.; Neumann, M.A.; Nikylov, D.; Orendt, A.M.; Pal, R.; Pantelides, C.C.; Pickard, C.J.; Price, L.S.; Price, S.L.; Scheraga, H.A.; van de Streek, J.; Thakur, T.S.; Tiwari, S.; Venuti, E.; Zhitkov, I.K.

doi:10.1107/S0108768111042868

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

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Figure 7
Alternative hydrogen-bond networks possible in (XXI). The left image shows the hydrogen bonds as defined in the crystal structure [form (4_expt)], the right image shows the alternative network as located by some participants [form (4_alt)]. Hydrogen bonds are shown as blue lines.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 67| Part 6| November 2011| Pages 535-551

doi:10.1107/S0108768111042868

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