Information card for entry 2004671

Structure parameters

• Chemical name: N,N-Dimethyl-2,4-dinitroaniline
• Formula: C8 H9 N3 O4
• Calculated formula: C8 H9 N3 O4
• SMILES: c1(N(C)C)c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: <i>N</i>,<i>N</i>-Dimethyl-2,4-dinitroaniline
• Authors of publication: Low, J. N.; Doidge-Harrison, S. M. S. V.; Cobo, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 964 - 966
• a: 7.133 ± 0.001 Å
• b: 13.206 ± 0.001 Å
• c: 20.355 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1917.4 ± 0.6 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.0986
• Goodness-of-fit parameter for all reflections: 0.799
• Goodness-of-fit parameter for significantly intense reflections: 1.146
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No