Information card for entry 2217503

Structure parameters

• Chemical name: 3-(2-Nitrophenoxy)phthalonitrile
• Formula: C14 H7 N3 O3
• Calculated formula: C14 H7 N3 O3
• SMILES: O(c1c(C#N)c(C#N)ccc1)c1c(N(=O)=O)cccc1
• Title of publication: 3-(2-Nitrophenoxy)phthalonitrile
• Authors of publication: Zhang, Xian-Fu; Jia, Dandan; Song, Aijun; Liu, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o356 - o356
• a: 8.0814 ± 0.0017 Å
• b: 7.9899 ± 0.0012 Å
• c: 19.068 ± 0.003 Å
• α: 90°
• β: 95.944 ± 0.015°
• γ: 90°
• Cell volume: 1224.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes