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Information card for entry 2200404
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| Coordinates | 2200404.cif |
|---|---|
| Structure factors | 2200404.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Bipyridine-2,2'-dicarboxylic acid dihydrate |
|---|---|
| Formula | C12 H12 N2 O6 |
| Calculated formula | C12 H12 N2 O6 |
| SMILES | c1(c(c[nH+]cc1)C(=O)[O-])c1c(cncc1)C(=O)O.O.O |
| Title of publication | 4,4'-Bipyridine-3,3'-dicarboxylic acid dihydrate |
| Authors of publication | Bond, Andrew D.; Feeder, Neil; Redman, James E.; Sanders, Jeremy K. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | o869 - o871 |
| a | 8.52 ± 0.001 Å |
| b | 15.97 ± 0.002 Å |
| c | 9.67 ± 0.001 Å |
| α | 90° |
| β | 110.77 ± 0.01° |
| γ | 90° |
| Cell volume | 1230.2 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1032 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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