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Information card for entry 2012254
Preview
| Coordinates | 2012254.cif |
|---|---|
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 | No |
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