Information card for entry 2012254

Structure parameters

• Chemical name: 3-Carboxy-5-(2-pyridinio)-6-(2-pyridyl)pyrazine-2-carboxylate
• Formula: C16 H10 N4 O4
• Calculated formula: C16 H10 N4 O4
• SMILES: O=C(O)c1nc(c(nc1C(=O)[O-])c1ncccc1)c1[nH+]cccc1
• Title of publication: Hydrogen bonding in the inner-salt zwitterion and in two different charged forms of 5,6-bis(2-pyridyl)pyrazine-2,3-dicarboxylic acid
• Authors of publication: Alfonso, Montserrat; Wang, Yi; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1184 - 1188
• a: 10.477 ± 0.001 Å
• b: 13.523 ± 0.002 Å
• c: 10.058 ± 0.001 Å
• α: 90°
• β: 110.07 ± 0.01°
• γ: 90°
• Cell volume: 1338.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes