Information card for entry 2203696

Structure parameters

• Chemical name: 4-(3,5-Dimethylphenoxy)phthalonitrile
• Formula: C16 H12 N2 O3
• Calculated formula: C16 H12 N2 O3
• SMILES: c1(ccc(c(c1)C#N)C#N)Oc1cc(cc(c1)OC)OC
• Title of publication: 4-(3,5-Dimethoxyphenoxy)phthalonitrile
• Authors of publication: Yavuz Köysal; Şamil Işık; Nesuhi Akdemir; Erbil Aǧar; Cihan Kantar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o930 - o931
• a: 12.8923 ± 0.0012 Å
• b: 7.4816 ± 0.0005 Å
• c: 16.2916 ± 0.0018 Å
• α: 90°
• β: 116.331 ± 0.007°
• γ: 90°
• Cell volume: 1408.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes