Information card for entry 2221728

Structure parameters

• Chemical name: 4-{2-Methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy}phthalonitrile
• Formula: C23 H17 N3 O2
• Calculated formula: C23 H17 N3 O2
• SMILES: O(c1c(cccc1OC)/C=N/c1ccc(cc1)C)c1ccc(c(c1)C#N)C#N
• Title of publication: 4-{2-Methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy}phthalonitrile
• Authors of publication: Yazıcı, Serap; Akkaya, Abdullah; Ağar, Erbil; Şenel, İsmet; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1172
• a: 9.3549 ± 0.0005 Å
• b: 23.6606 ± 0.0013 Å
• c: 8.9317 ± 0.0005 Å
• α: 90°
• β: 97.256 ± 0.004°
• γ: 90°
• Cell volume: 1961.13 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1093
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes