Information card for entry 2004369

Structure parameters

• Chemical name: 5-nitro-2-furan carboxylic acid
• Formula: C5 H3 N O5
• Calculated formula: C5 H3 N O5
• SMILES: o1c(C(=O)O)ccc1N(=O)=O
• Title of publication: 5-Nitro-2-furancarboxylic Acid
• Authors of publication: Alcock, N. W.; Errington, W.; Kemp, T. J.; Leciejewicz, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 188 - 189
• a: 22.162 ± 0.017 Å
• b: 5.565 ± 0.004 Å
• c: 10.57 ± 0.011 Å
• α: 90°
• β: 109.33 ± 0.07°
• γ: 90°
• Cell volume: 1230.1 ± 1.9 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.0897
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes