Information card for entry 2204403

Structure parameters

• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: c1cc(Oc2ccc(c(c2)C#N)C#N)c(cc1C)OC
• Title of publication: 4-(2-Methoxy-4-methylphenoxy)phthalonitrile
• Authors of publication: Erdem, Talip Kaya; Atalay,Şehriman; Akdemir, Nesuhi; Aǧar, Erbil; Kantar, Cihan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1849 - o1850
• a: 8.2319 ± 0.0005 Å
• b: 22.757 ± 0.0015 Å
• c: 14.6764 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2749.4 ± 0.3 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: 0.0641
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes