Information card for entry 2215718

Structure parameters

• Common name: 2,2',4,4'-tetranitrodiphenylamine
• Chemical name: Bis(2,4-Dinitrophenyl)amine
• Formula: C12 H7 N5 O8
• Calculated formula: C12 H7 N5 O8
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Bis(2,4-Dinitrophenyl)amine
• Authors of publication: Wu, De-Lin; Jia, Zhao-Li; Shi, Jie-Ping; Lu, Guo-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4194 - o4194
• a: 8.4987 ± 0.0009 Å
• b: 14.7982 ± 0.0015 Å
• c: 11.1828 ± 0.0012 Å
• α: 90°
• β: 95.395 ± 0.001°
• γ: 90°
• Cell volume: 1400.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0514
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes