Information card for entry 4509150

Structure parameters

• Formula: C40 H38 N2 O6
• Calculated formula: C40 H38 N2 O6
• SMILES: n1ccc(cc1)/C=C/c1ccncc1.OC(=O)[C@H](c1cc2ccc(OC)cc2cc1)C.OC(=O)[C@H](c1cc2ccc(OC)cc2cc1)C
• 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: 5.7645 ± 0.0016 Å
• b: 7.607 ± 0.002 Å
• c: 19.109 ± 0.005 Å
• α: 84.851 ± 0.005°
• β: 83.797 ± 0.005°
• γ: 89.241 ± 0.005°
• Cell volume: 829.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No