Information card for entry 2234454

Structure parameters

• Common name: 2-(4-Nitrobenzylidene)malononitrile
• Chemical name: 2-(4-Nitrobenzylidene)propanedinitrile
• Formula: C10 H5 N3 O2
• Calculated formula: C10 H5 N3 O2
• SMILES: O=N(=O)c1ccc(cc1)C=C(C#N)C#N
• Title of publication: 2-(4-Nitrobenzylidene)malononitrile
• Authors of publication: Chang, Ming-Jen; Fang, Tzu-Chien; Tsai, Hsing-Yang; Luo, Ming-Hui; Chen, Kew-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o957
• a: 19.5557 ± 0.0009 Å
• b: 3.8732 ± 0.0002 Å
• c: 11.9823 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 907.58 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes