Information card for entry 2222242

Structure parameters

• Chemical name: 3-Nitrobenzoic acid‒3-methyl-4-nitropyridine 1-oxide (1/1)
• Formula: C13 H11 N3 O7
• Calculated formula: C13 H11 N3 O7
• SMILES: O=N(=O)c1cccc(c1)C(=O)O.O=n1ccc(N(=O)=O)c(c1)C
• Title of publication: 3-Nitrobenzoic acid‒3-methyl-4-nitropyridine 1-oxide (1/1)
• Authors of publication: Moreno-Fuquen, Rodolfo; Ellena, Javier; Theodoro, Jahyr E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1680 - o1681
• a: 7.1221 ± 0.0004 Å
• b: 11.066 ± 0.0002 Å
• c: 17.9921 ± 0.0004 Å
• α: 90°
• β: 98.17 ± 0.004°
• γ: 90°
• Cell volume: 1403.62 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.095
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes