Information card for entry 2204393

Structure parameters

• Formula: C8 H8 N2 O7
• Calculated formula: C8 H8 N2 O7
• SMILES: c1([O-])c(cc(N(=O)=O)cc1C(=O)O)C(=O)O.[NH4+]
• Title of publication: Ammonium 2,6-dicarboxyl-4-nitrophenol
• Authors of publication: Sun, Yu-Xi; Nie, Yi
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m1742 - m1744
• a: 7.128 ± 0.003 Å
• b: 13.46 ± 0.003 Å
• c: 19.731 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No