Information card for entry 4509154

Structure parameters

• Formula: C32 H26 N2 O2
• Calculated formula: C32 H26 N2 O2
• SMILES: c1cc2c(O)cccc2cc1.c1nccc(c1)/C=C/c1ccncc1.c1(cccc2ccccc12)O
• Title of publication: Synthesis and Structural Characterization of Cocrystals and Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from Solution
• Authors of publication: Weyna, David R.; Shattock, Tanise; Vishweshwar, Peddy; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1106
• a: 6.8699 ± 0.0007 Å
• b: 25.45 ± 0.003 Å
• c: 7.6379 ± 0.0008 Å
• α: 90°
• β: 110.106 ± 0.002°
• γ: 90°
• Cell volume: 1254 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No