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Information card for entry 4509207
Preview
| Coordinates | 4509207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 N4 O4 |
|---|---|
| Calculated formula | C15 H12 N4 O4 |
| SMILES | O=C([O-])C1NC(=O)NC(=O)C=1.[nH+]1ccc(cc1)c1ccncc1 |
| Title of publication | Classical and Weak Hydrogen Bonding Interactions between 4,4′-Bipyridine and Organic Acids: From Co-Crystal to Organic Complex |
| Authors of publication | Nichol, Gary S.; Clegg, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 1844 |
| a | 7.867 ± 0.0013 Å |
| b | 8.4719 ± 0.0014 Å |
| c | 10.8666 ± 0.0018 Å |
| α | 104.149 ± 0.002° |
| β | 93.293 ± 0.002° |
| γ | 105.36 ± 0.002° |
| Cell volume | 671.38 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509207.cif |
| 179628 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509207.cif |
| 97165 | 2014-01-29 | cif/ Adding structures of 4509206, 4509207, 4509208 via cif-deposit CGI script. |
4509207.cif |
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Users of the data should acknowledge the original authors of the
structural data.