Information card for entry 2225537

Structure parameters

• Chemical name: 3-Carboxypyrazino[2,3-<i>f</i>][1,10]phenanthrolin-9-ium-2-carboxylate
• Formula: C16 H8 N4 O4
• Calculated formula: C16 H8 N4 O4
• SMILES: [O-]C(=O)c1nc2c3c([nH+]ccc3)c3ncccc3c2nc1C(=O)O
• Title of publication: 3-Carboxypyrazino[2,3-<i>f</i>][1,10]phenanthrolin-9-ium-2-carboxylate
• Authors of publication: Zhang, Xiao-Ning; Fu, Feng; Li, Dong-Sheng; Meng, Cai-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o740
• a: 7.302 ± 0.002 Å
• b: 9.662 ± 0.003 Å
• c: 10.726 ± 0.003 Å
• α: 63.564 ± 0.003°
• β: 71.386 ± 0.003°
• γ: 78.283 ± 0.004°
• Cell volume: 640.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes