Information card for entry 2235930

Structure parameters

• Chemical name: (<i>E</i>)-1-Nitro-2-(2-nitroprop-1-enyl)benzene
• Formula: C9 H8 N2 O4
• Calculated formula: C9 H8 N2 O4
• SMILES: c1(c(cccc1)/C=C(\C)N(=O)=O)N(=O)=O
• Title of publication: (<i>E</i>)-1-Nitro-2-(2-nitroprop-1-enyl)benzene
• Authors of publication: Shen, Li-Li; Li, Zhao-Bo; Li, Jia-Jia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2359
• a: 6.8274 ± 0.0009 Å
• b: 15.5666 ± 0.0012 Å
• c: 9.9045 ± 0.001 Å
• α: 90°
• β: 113.202 ± 0.003°
• γ: 90°
• Cell volume: 967.51 ± 0.18 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0788
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes