Information card for entry 2218124

Structure parameters

• Chemical name: 4,6-Dinitrobenzene-1,3-diamine
• Formula: C6 H6 N4 O4
• Calculated formula: C6 H6 N4 O4
• SMILES: c1(cc(c(cc1N(=O)=O)N(=O)=O)N)N
• Title of publication: 4,6-Dinitrobenzene-1,3-diamine
• Authors of publication: Zhou, Tian; Han, De-Fu; Hu, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o840
• a: 7.1294 ± 0.0006 Å
• b: 7.177 ± 0.0009 Å
• c: 9.1289 ± 0.0008 Å
• α: 67.71 ± 0.006°
• β: 86.692 ± 0.006°
• γ: 62.214 ± 0.005°
• Cell volume: 378.3 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes