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Information card for entry 2018631
Preview
| Coordinates | 2018631.cif |
|---|---|
| Structure factors | 2018631.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018631.cif 2018631.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018631.cif 2018631.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018631.cif 2018631.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018631.cif 2018631.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018631.cif 2018631.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018631.cif 2018631.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018631.cif 2018631.hkl |
| 69752 | 2012-12-21 | cif/ Adding structures of 2018631, 2018632, 2018633 via cif-deposit CGI script. |
2018631.cif |
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Users of the data should acknowledge the original authors of the
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