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Information card for entry 7209936
Preview
| Coordinates | 7209936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-phenylpyridinium 3,5-dinitrobenzoate 3,5-dinitrobenzoic acid |
|---|---|
| Chemical name | 4-phenylpyridinium 3,5-dinitrobenzoate 3,5-dinitrobenzoic acid |
| Formula | C25 H17 N5 O12 |
| Calculated formula | C25 H17 N5 O12 |
| SMILES | O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.[nH+]1ccc(cc1)c1ccccc1 |
| Title of publication | Multi-component crystals of 4-phenylpyridine: challenging the boundaries between co-crystal and organic salt formation with insight into solid-state proton transfer |
| Authors of publication | Seaton, Colin C.; Munshi, Tasnim; Williams, Sara E.; Scowen, Ian J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 26 |
| Pages of publication | 5250 |
| a | 9.5861 ± 0.0009 Å |
| b | 10.1179 ± 0.0009 Å |
| c | 14.4262 ± 0.0011 Å |
| α | 88.676 ± 0.007° |
| β | 76.576 ± 0.007° |
| γ | 64.447 ± 0.009° |
| Cell volume | 1223.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0721 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.838 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209936.cif |
| 180430 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99. |
7209936.cif |
| 86882 | 2013-07-12 | cif/ Adding structures of 7209934, 7209935, 7209936, 7209937, 7209938, 7209939, 7209940, 7209941, 7209942 via cif-deposit CGI script. |
7209936.cif |
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Users of the data should acknowledge the original authors of the
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