Information card for entry 2103226

Structure parameters

• Chemical name: N,4-Dinitroaniline
• Formula: C6 H5 N3 O4
• Calculated formula: C6 H5 N3 O4
• SMILES: O=N(=O)Nc1ccc(cc1)N(=O)=O
• Title of publication: Structure of <i>N</i>,4-dinitroaniline and its complex with sulfolane at 85K; on the proton donor‒acceptor affinity of the primary nitramine (HNNO~2~) group
• Authors of publication: Zaleski, J.; Daszkiewicz, Z.; Kyzioł, J. B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 109 - 115
• a: 6.947 ± 0.001 Å
• b: 7.773 ± 0.002 Å
• c: 13.836 ± 0.003 Å
• α: 84.25 ± 0.03°
• β: 79.77 ± 0.03°
• γ: 81.27 ± 0.03°
• Cell volume: 724.7 ± 0.3 ų
• Cell temperature: 85 ± 0.1 K
• Ambient diffraction temperature: 85 ± 0.1 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: 0.0349
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No