Information card for entry 2202535

Structure parameters

• Chemical name: 4-(2-Allylphenoxy)phthalonitrile
• Formula: C17 H12 N2 O
• Calculated formula: C17 H12 N2 O
• SMILES: O(c1c(cccc1)CC=C)c1ccc(c(c1)C#N)C#N
• Title of publication: 4-(2-Allylphenoxy)phthalonitrile
• Authors of publication: Köysal, Yavuz; Şamil Işık; Akdemir, Nasuhi; Erbil Ag̃ar; Vickee Mckee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1183 - o1184
• a: 14.1639 ± 0.0014 Å
• b: 11.263 ± 0.0011 Å
• c: 8.6098 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1373.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes