Information card for entry 2014997

Structure parameters

• Common name: N-methyl-N-(2-nitrophenyl)nitramine
• Chemical name: N-methyl-N,2-dinitroaniline
• Formula: C7 H7 N3 O4
• Calculated formula: C7 H7 N3 O4
• SMILES: c1(c(cccc1)N(=O)=O)N(C)N(=O)=O
• Title of publication: <i>N</i>-Methyl-<i>N</i>-(2-nitrophenyl)nitramine and <i>N</i>-methyl-<i>N</i>-(3-nitrophenyl)nitramine
• Authors of publication: Zarychta, Bartosz; Piecyk-Mizgała, Anna; Daszkiewicz, Zdzisław; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o515 - o517
• a: 7.047 ± 0.0008 Å
• b: 14.4473 ± 0.0012 Å
• c: 8.1165 ± 0.0008 Å
• α: 90°
• β: 90.814 ± 0.008°
• γ: 90°
• Cell volume: 826.26 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0404
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes