Information card for entry 2209474

Structure parameters

• Chemical name: 4-(4-Acetyl-2-methoxyphenoxy)benzene-1,2-dinitrile
• Formula: C17 H12 N2 O3
• Calculated formula: C17 H12 N2 O3
• SMILES: c1(cc(Oc2c(OC)cc(C(=O)C)cc2)ccc1C#N)C#N
• Title of publication: 4-(4-Acetyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
• Authors of publication: Kartal, Aslı; Albayrak, Çig̃dem; Ağar, Ayşen; Ocak Ískeleli, Nazan; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2720 - o2721
• a: 8.3942 ± 0.0007 Å
• b: 22.426 ± 0.002 Å
• c: 15.855 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2984.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2181
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes