Information card for entry 2226656

Structure parameters

• Chemical name: 1-Nitro-4-(2-nitroprop-1-enyl)benzene
• Formula: C9 H8 N2 O4
• Calculated formula: C9 H8 N2 O4
• SMILES: N(=O)(=O)C(=C\c1cc(N(=O)=O)ccc1)\C
• Title of publication: 1-Nitro-4-(2-nitroprop-1-enyl)benzene
• Authors of publication: Yang, Jian-Ke; Zheng, Mei; Luo, Shu-Ping; Li, Zhao-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1781
• a: 13.3621 ± 0.0011 Å
• b: 9.7648 ± 0.0007 Å
• c: 14.8835 ± 0.0011 Å
• α: 90°
• β: 91.29 ± 0.002°
• γ: 90°
• Cell volume: 1941.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes