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Information card for entry 4509494
Preview
| Coordinates | 4509494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-Dimethylaminopyridinium phthalate |
|---|---|
| Chemical name | 4-dimethylaminopyridinium phthalate |
| Formula | C15 H16 N2 O4 |
| Calculated formula | C15 H16 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 | 22.13 ± 0.003 Å |
| b | 8.7473 ± 0.0011 Å |
| c | 15.3325 ± 0.0019 Å |
| α | 90° |
| β | 111.525 ± 0.002° |
| γ | 90° |
| Cell volume | 2761 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4509494.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4509494.cif |
| 97324 | 2014-01-29 | cif/ Adding structures of 4509494, 4509495, 4509496, 4509497, 4509498, 4509499 via cif-deposit CGI script. |
4509494.cif |
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Users of the data should acknowledge the original authors of the
structural data.