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CIF Information Card
Information card for 2015236
2015235 << 2015236 >> 2015237Preview
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Coordinates |
2015236.cif |
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Structure factors |
2015236.hkl |
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Original IUCr paper |
HTML |
Structure parameters
| Chemical name | 4,4'-bipyridinium 2,5-dicarboxybenzene-1,4-dicarboxylate 1.8-hydrate |
| Formula | - C20 H17.6 N2 O9.8 - |
| Calculated formula | - C20 H17.596 N2 O9.798 - |
| Title of publication | Neutron diffraction studies of the 1:1 and 2:1 cocrystals of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridine |
| Authors of publication | Cowan, John A.; Howard, Judith A. K.; Mason, Sax A.; McIntyre, Garry J.; Lo, Samuel M.-F.; Mak, Toby; Chui, Stephen S.-Y.; Cai, Jiwen; Cha, John A.; Williams, Ian D. |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 4 |
| Pages of publication | o157 - o161 |
| a | 3.7747 ± 0.0002 Å |
| b | 10.8587 ± 0.0005 Å |
| c | 11.9519 ± 0.0006 Å |
| α | 99.626 ± 0.003° |
| β | 97.726 ± 0.003° |
| γ | 95.515 ± 0.003° |
| Cell volume | 475.07 ± 0.04 Å3 |
| Cell temperature | 215 ± 2 K |
| Ambient diffraction temperature | 215 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P -1 |
| Residual factor for all reflections | 0.046 |
| Residual factor for observed reflections | 0.0362 |
| Weighted residual factors for the observed reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0805 |
| Goodness-of-fit parameter for observed reflections | 1.055 |
| Diffraction radiation wavelength | 1.302 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |