Information card for entry 2004346

Structure parameters

• Formula: C9 H9 N5 O5
• Calculated formula: C9 H9 N5 O5
• Title of publication: Molecular Co-Crystals of Carboxylic Acids. 23. The 1:1 Adducts of 3-Amino-1<i>H</i>-1,2,4-triazole with 5-Nitrosalicylic Acid and 3,5-Dinitrosalicylic Acid
• Authors of publication: Smith, G.; Lynch, D. E.; Byriel, K. A.; Kennard, C. H. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 231 - 235
• a: 7.307 ± 0.002 Å
• b: 12.327 ± 0.001 Å
• c: 12.33 ± 0.003 Å
• α: 90°
• β: 100.12 ± 0.01°
• γ: 90°
• Cell volume: 1093.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.091
• 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