Information card for entry 2009968

Structure parameters

• Formula: C9 H9 N5 O4
• Calculated formula: C9 H9 N5 O4
• Title of publication: Molecular co-crystals of carboxylic acids. 16. 1:1 Adduct of 3-nitrobenzoic acid with 3-amino-1<i>H</i>-1,2,4-triazole
• Authors of publication: Lynch, D. E.; Smith, G.; Byriel, K. A.; Kennard, C. H. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1291 - 1294
• a: 13.316 ± 0.005 Å
• b: 11.192 ± 0.001 Å
• c: 14.935 ± 0.005 Å
• α: 90°
• β: 100.39 ± 0.02°
• γ: 90°
• Cell volume: 2189.3 ± 1.1 ų
• Cell temperature: 295 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No