Information card for entry 2237300

Structure parameters

• Chemical name: <i>N</i>-(2,4-Dinitrophenyl)-2,4-dinitroaniline
• Formula: C12 H7 N5 O8
• Calculated formula: C12 H7 N5 O8
• SMILES: O=N(=O)c1c(Nc2c(N(=O)=O)cc(N(=O)=O)cc2)ccc(N(=O)=O)c1
• Title of publication: A second monoclinic polymorph of <i>N</i>-(2,4-dinitrophenyl)-2,4-dinitroaniline
• Authors of publication: Tokutome, Yui; Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o152
• a: 12.827 ± 0.004 Å
• b: 7.4997 ± 0.0018 Å
• c: 15.486 ± 0.004 Å
• α: 90°
• β: 113.906 ± 0.004°
• γ: 90°
• Cell volume: 1361.9 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes