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Information card for entry 7214447
Preview
| Coordinates | 7214447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Methylpyridinium picrate |
|---|---|
| Formula | C12 H10 N4 O7 |
| Calculated formula | C12 H10 N4 O7 |
| SMILES | [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[nH+]1ccccc1C |
| Title of publication | Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts |
| Authors of publication | Chan, Eric J.; Grabowsky, Simon; Harrowfield, Jack M.; Shi, Ming W.; Skelton, Brian W.; Sobolev, Alexandre N.; White, Allan H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 4508 |
| a | 8.191 ± 0.003 Å |
| b | 11.869 ± 0.004 Å |
| c | 13.953 ± 0.005 Å |
| α | 86.255 ± 0.005° |
| β | 82.754 ± 0.006° |
| γ | 80.752 ± 0.005° |
| Cell volume | 1326.8 ± 0.8 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1488 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214447.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7214447.cif |
| 116181 | 2014-06-07 | cif/ Updating files of 7214441, 7214442, 7214443, 7214444, 7214445, 7214446, 7214447, 7214448, 7214449 Original log message: Adding full bibliography for 7214441--7214449.cif. |
7214447.cif |
| 109639 | 2014-04-17 | cif/ Adding structures of 7214441, 7214442, 7214443, 7214444, 7214445, 7214446, 7214447, 7214448, 7214449 via cif-deposit CGI script. |
7214447.cif |
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Users of the data should acknowledge the original authors of the
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