Information card for entry 2210825

Structure parameters

• Chemical name: Pyridinium 5-carboxypyrazine-2-carboxylate
• Formula: C11 H9 N3 O4
• Calculated formula: C11 H9 N3 O4
• SMILES: C(=O)(c1cnc(cn1)C(=O)[O-])O.c1[nH+]cccc1
• Title of publication: Pyridinium 5-carboxypyrazine-2-carboxylate
• Authors of publication: Xian-Zhi Guo; Sheng-Min Hao; Bao-Long Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4462 - o4463
• a: 9.237 ± 0.002 Å
• b: 6.7553 ± 0.0018 Å
• c: 9.529 ± 0.003 Å
• α: 90°
• β: 115.905 ± 0.004°
• γ: 90°
• Cell volume: 534.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes