Information card for entry 2234045

Structure parameters

• Chemical name: 4-{4-[(<i>E</i>)-(2-Hydroxyphenyl)iminomethyl]phenoxy}benzene-1,2-dicarbonitrile
• Formula: C21 H13 N3 O2
• Calculated formula: C21 H13 N3 O2
• SMILES: Oc1c(/N=C/c2ccc(Oc3ccc(c(c3)C#N)C#N)cc2)cccc1
• Title of publication: 4-{4-[(<i>E</i>)-(2-Hydroxyphenyl)iminomethyl]phenoxy}benzene-1,2-dicarbonitrile
• Authors of publication: Tuncer, Hülya; Görgülü, Ahmet Orhan; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o565 - o566
• a: 9.842 ± 0.003 Å
• b: 13.448 ± 0.004 Å
• c: 14.061 ± 0.004 Å
• α: 109.94 ± 0.015°
• β: 96.937 ± 0.016°
• γ: 104.182 ± 0.015°
• Cell volume: 1653 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes