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Information card for entry 2017657
Preview
| Coordinates | 2017657.cif |
|---|---|
| Structure factors | 2017657.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-{[oxalylbis(azanediyl)]dimethylene}dipyridinium dinitrate |
|---|---|
| Formula | C14 H16 N6 O8 |
| Calculated formula | C14 H16 N6 O8 |
| SMILES | c1cc(CNC(=O)C(=O)NCc2cc[nH+]cc2)cc[nH+]1.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Hydrogen-bonded supramolecular networks of <i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)oxalamide and 4,4'-{[oxalylbis(azanediyl)]dimethylene}dipyridinium dinitrate |
| Authors of publication | Lee, Gene-Hsiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o241 - o244 |
| a | 5.3668 ± 0.0005 Å |
| b | 10.7271 ± 0.001 Å |
| c | 14.8628 ± 0.0014 Å |
| α | 90° |
| β | 94.746 ± 0.002° |
| γ | 90° |
| Cell volume | 852.72 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0864 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2017657.cif 2017657.hkl |
| 180845 | 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 2/01/76. |
2017657.cif 2017657.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. |
2017657.cif 2017657.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017657.cif 2017657.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. | 2017657.cif 2017657.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017657.cif 2017657.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2017657.cif 2017657.hkl |
| 1190 | 2010-06-06 | cif/2/ Adding files from Acta-Cryst-C-2010_05 processing. |
2017657.cif |
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Users of the data should acknowledge the original authors of the
structural data.