Information card for entry 2228169

Structure parameters

• Chemical name: 4-[(<i>E</i>)-2-(2,4,6-Trinitrophenyl)ethylidene]benzonitrile
• Formula: C15 H8 N4 O6
• Calculated formula: C15 H8 N4 O6
• SMILES: c1c(ccc(c1)C#N)/C=C/c1c(N(=O)=O)cc(cc1N(=O)=O)N(=O)=O
• Title of publication: 4-[(<i>E</i>)-2-(2,4,6-Trinitrophenyl)ethylidene]benzonitrile
• Authors of publication: De Borger, Roeland; Collas, Alain; Blockhuys, Frank
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2694
• a: 11.183 ± 0.001 Å
• b: 8.52 ± 0.001 Å
• c: 15.459 ± 0.004 Å
• α: 90°
• β: 94.09 ± 0.04°
• γ: 90°
• Cell volume: 1469.2 ± 0.4 ų
• Cell temperature: 293 ± 2 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: 0.0714
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes