Information card for entry 2203815

Structure parameters

• Chemical name: 4-(3-pyridyloxy)phthalonitrile
• Formula: C13 H7 N3 O
• Calculated formula: C13 H7 N3 O
• SMILES: c1(ccc(c(c1)C#N)C#N)Oc1cnccc1
• Title of publication: 4-(3-Pyridyloxy)phthalonitrile
• Authors of publication: Yazıcı, Serap; Akdemir, Nesuhi; Aǧar, Erbil; Özil, Musa; Şenel, İsmet; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1119 - o1120
• a: 4.8686 ± 0.0005 Å
• b: 22.688 ± 0.003 Å
• c: 10.0658 ± 0.0011 Å
• α: 90°
• β: 98.223 ± 0.008°
• γ: 90°
• Cell volume: 1100.4 ± 0.2 ų
• Cell temperature: 293 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: 0.12
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No