Information card for entry 2018631

Structure parameters

• Chemical name: 5-Carboxy-3-(pyridin-1-ium-2-yl)-6-(pyridin-2-yl)pyrazine-2-carboxylate
• Formula: C16 H10 N4 O4
• Calculated formula: C16 H10 N4 O4
• SMILES: O=C(O)c1nc(c(nc1c1ncccc1)C(=O)[O-])c1[nH+]cccc1
• Title of publication: The inner-salt zwitterion, the dihydrochloride dihydrate and the dimethyl sulfoxide disolvate of 3,6-bis(pyridin-2-yl)pyrazine-2,5-dicarboxylic acid
• Authors of publication: Wang, Yi; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o431 - o435
• a: 8.304 ± 0.003 Å
• b: 9.684 ± 0.001 Å
• c: 17.802 ± 0.002 Å
• α: 90°
• β: 93.89 ± 0.01°
• γ: 90°
• Cell volume: 1428.3 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes