Information card for entry 4509152

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: c1cc(ccn1)/C=C/c1ccncc1.c1c(O)ccc(c1)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 ± 0.002 Å
• b: 17.265 ± 0.006 Å
• c: 7.062 ± 0.002 Å
• α: 90°
• β: 92.296 ± 0.006°
• γ: 90°
• Cell volume: 731 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No