Information card for entry 2206831

Structure parameters

• Chemical name: 4-[2-Methyl-4-(4-methylphenyldiazenyl)phenoxy]phtalonitrile
• Formula: C22 H16 N4 O
• Calculated formula: C22 H16 N4 O
• SMILES: c1c(ccc(c1C#N)C#N)Oc1ccc(cc1C)N=Nc1ccc(cc1)C
• Title of publication: 4-[2-Methyl-4-(4-methylphenyldiazenyl)phenoxy]phthalonitrile
• Authors of publication: Deveci, Özlem; Işık, Şamil; Albayrak, Çiǧdem; Ağar, Erbil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3327 - o3329
• a: 12.7084 ± 0.001 Å
• b: 8.0446 ± 0.0009 Å
• c: 20.2971 ± 0.0016 Å
• α: 90°
• β: 119.05 ± 0.005°
• γ: 90°
• Cell volume: 1814 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.117
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes