Information card for entry 2225848

Structure parameters

• Chemical name: 3,3'-(<i>m</i>-Phenylenedioxy)diphthalonitrile
• Formula: C22 H10 N4 O2
• Calculated formula: C22 H10 N4 O2
• SMILES: C(#N)c1c(cccc1Oc1cc(Oc2c(C#N)c(ccc2)C#N)ccc1)C#N
• Title of publication: 3,3'-(<i>m</i>-Phenylenedioxy)diphthalonitrile
• Authors of publication: Lv, Wei; Wang, Kang; Zhang, Daopeng; Jiang, Jianzhuang; Zhang, Xiaomei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1011
• a: 15.668 ± 0.003 Å
• b: 12.722 ± 0.003 Å
• c: 19.004 ± 0.005 Å
• α: 90°
• β: 109.911 ± 0.006°
• γ: 90°
• Cell volume: 3561.6 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes