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note
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-I water which was diluted to give a 3:2 ratio of stock solution and PEG. The drop volume was 20 μL. Crystals were isolated after 3 days.
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2242429190
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note
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max = 60°, 226 parameters: R= 0.0387, Rw = 0.0367. CCDC-184139 (form I) and CCDC-184140 (form II) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/ conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB21EZ, UK; fax: (+ 44) 1223-336-033; or deposit@ccdc.cam.ac.uk).
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[25] Gasteiger-Marsili charges were assigned to the molecules, and the lengths of C-H⋯O and O-H⋯O hydrogen bonds were corrected to the theoretical lengths (1.050 and 0.950 Å, respectively). The interaction energy was defined as the difference between the energy of a minicrystal composed of a reference molecule surrounded by the nearest neighbors (i.e., by 11 molecules for form I and by 15 molecules for form II) and the energy of the same minicrystal but with the reference molecule pulled 100 A away from its central position (i.e., noninteracting).
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SYBYL, 1699 S. Hanley Road, Suite 303, St Louis, MO, USA
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SYBYL, 1699 S. Hanley Road, Suite 303, St Louis, MO, USA.
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