Information card for entry 2221795

Structure parameters

• Chemical name: (<i>E</i>)-4-{2-[(4-Chlorophenyl)iminomethyl]phenoxy}phthalonitrile
• Formula: C21 H12 Cl N3 O
• Calculated formula: C21 H12 Cl N3 O
• SMILES: c1(cc(c(cc1)C#N)C#N)Oc1ccccc1/C=N/c1ccc(cc1)Cl
• Title of publication: (<i>E</i>)-4-{2-[(4-Chlorophenyl)iminomethyl]phenoxy}phthalonitrile
• Authors of publication: Tüfekçi, Marife; Alpaslan, Gökhan; Erşahin, Ferda; Ağar, Erbil; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1032
• a: 8.8342 ± 0.0009 Å
• b: 10.2301 ± 0.0008 Å
• c: 11.2401 ± 0.0009 Å
• α: 76.473 ± 0.006°
• β: 84.912 ± 0.007°
• γ: 64.419 ± 0.006°
• Cell volume: 890.74 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes