Information card for entry 4000269

Structure parameters

• Formula: C13 H14 N2 O4
• Calculated formula: C13 H14 N2 O4
• SMILES: c1ccc2c(c1)[nH+]c[nH]2.[O-]C(=O)C1(CCC1)C(=O)O
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 19.176 ± 0.002 Å
• b: 5.537 ± 0.004 Å
• c: 25.025 ± 0.002 Å
• α: 90°
• β: 108.77 ± 0.01°
• γ: 90°
• Cell volume: 2515.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No