Information card for entry 2200998

Structure parameters

• Formula: C13 H11 N3 O7
• Calculated formula: C13 H11 N3 O7
• SMILES: c1(cc(cc(c1)N(=O)=O)C(=O)O)N(=O)=O.c1cn(ccc1C)=O
• Title of publication: The 1:1 complex of 3,5-dinitrobenzoic acid and 4-methylpyridine <i>N</i>-oxide
• Authors of publication: Moreno-Fuquen, Rodolfo; Zambrano, Martha Lucía; Grajales-Tamayo, Mario; Zukerman-Schpector, Julio; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o50 - o52
• a: 9.2223 ± 0.0002 Å
• b: 6.3266 ± 0.0001 Å
• c: 23.4991 ± 0.0004 Å
• α: 90°
• β: 93.6067 ± 0.0007°
• γ: 90°
• Cell volume: 1368.36 ± 0.04 ų
• Cell temperature: 123 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 significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes