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Information card for entry 2018632
Preview
| Coordinates | 2018632.cif |
|---|---|
| Structure factors | 2018632.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2'-(3,6-Dicarboxypyrazine-2,5-diyl)bis(pyridin-1-ium) dichloride dihydrate |
|---|---|
| Formula | C16 H16 Cl2 N4 O6 |
| Calculated formula | C16 H16 Cl2 N4 O6 |
| SMILES | O=C(c1c(c2cccc[nH+]2)nc(c(c2cccc[nH+]2)n1)C(=O)O)O.[Cl-].O.[Cl-].O |
| 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 | 6.857 ± 0.001 Å |
| b | 8.576 ± 0.001 Å |
| c | 9.187 ± 0.002 Å |
| α | 63.4 ± 0.01° |
| β | 81.94 ± 0.01° |
| γ | 87.47 ± 0.01° |
| Cell volume | 478.19 ± 0.14 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2018632.cif 2018632.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. |
2018632.cif 2018632.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. |
2018632.cif 2018632.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018632.cif 2018632.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. | 2018632.cif 2018632.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. |
2018632.cif 2018632.hkl |
| 69752 | 2012-12-21 | cif/ Adding structures of 2018631, 2018632, 2018633 via cif-deposit CGI script. |
2018632.cif |
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Users of the data should acknowledge the original authors of the
structural data.