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Information card for entry 4509498
Preview
| Coordinates | 4509498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-Dimethylaminopyridinium fumarate-fumaric |
|---|---|
| Chemical name | 4-dimethylaminopyridinium fumarate-fumaric acid |
| Formula | C11 H14 N2 O4 |
| Calculated formula | C11 H14 N2 O4 |
| Title of publication | Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids |
| Authors of publication | Mohamed, Sharmarke; Tocher, Derek A.; Vickers, Martin; Karamertzanis, Panagiotis G.; Price, Sarah L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 2881 |
| a | 7.4036 ± 0.0013 Å |
| b | 8.1567 ± 0.0014 Å |
| c | 10.1469 ± 0.0017 Å |
| α | 81.381 ± 0.003° |
| β | 89.228 ± 0.003° |
| γ | 70.789 ± 0.003° |
| Cell volume | 571.68 ± 0.17 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
4509498.cif |
| 179630 | 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 4/50/94. |
4509498.cif |
| 97324 | 2014-01-29 | cif/ Adding structures of 4509494, 4509495, 4509496, 4509497, 4509498, 4509499 via cif-deposit CGI script. |
4509498.cif |
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Users of the data should acknowledge the original authors of the
structural data.