Information card for entry 2239481

Structure parameters

• Common name: 4-Nitrophthalonitrile
• Chemical name: 4-Nitrobenzene-1,2-dicarbonitrile
• Formula: C8 H3 N3 O2
• Calculated formula: C8 H3 N3 O2
• SMILES: O=N(=O)c1ccc(c(c1)C#N)C#N
• Title of publication: 4-Nitrophthalonitrile
• Authors of publication: Jan, Chin Yee; Shamsudin, Norzianah Binti Haji; Tan, Ai Ling; Young, David J.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o323
• a: 12.8642 ± 0.0003 Å
• b: 9.2013 ± 0.0002 Å
• c: 13.2578 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.29 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes