Information card for entry 2227957

Structure parameters

• Common name: 4,5-bis(4-methoxyphenoxy)phthalonitrile
• Chemical name: 4,5-bis(4-methoxyphenoxy)benzene-1,2-dicarbonitrile
• Formula: C22 H16 N2 O4
• Calculated formula: C22 H16 N2 O4
• SMILES: c1c(Oc2cc(C#N)c(C#N)cc2Oc2ccc(OC)cc2)ccc(OC)c1
• Title of publication: 4,5-Bis(4-methoxyphenoxy)phthalonitrile
• Authors of publication: Yu, Lijuan; Zhou, Xiaole; Yin, Yinghui; Li, Renjie; Peng, Tianyou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2527
• a: 13.7614 ± 0.0002 Å
• b: 10.4926 ± 0.0001 Å
• c: 14.0701 ± 0.0002 Å
• α: 90°
• β: 112.551 ± 0.001°
• γ: 90°
• Cell volume: 1876.28 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes