Information card for entry 2007143

Structure parameters

• Formula: C13 H13 N3 O5
• Calculated formula: C13 H13 N3 O5
• SMILES: O=n1cc(c(N(=O)=O)cc1)C.OC(=O)c1c(N)cccc1
• Title of publication: 1:1 Complex of 2-Aminobenzoic Acid and 3-Methyl-4-nitropyridine <i>N</i>-Oxide
• Authors of publication: Moreno-Fuquen, Rodolfo; De Almeida Santos, Regina Helena; De Castro, Eustaquio Vinicius Ribeiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 517 - 519
• a: 7.5011 ± 0.0014 Å
• b: 7.1875 ± 0.0013 Å
• c: 24.917 ± 0.002 Å
• α: 90°
• β: 92.9 ± 0.02°
• γ: 90°
• Cell volume: 1341.7 ± 0.4 ų
• Cell temperature: 243 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: 0.0825
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.1823
• Weighted residual factors for significantly intense reflections: 0.149
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No