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Information card for entry 2019225
Preview
| Coordinates | 2019225.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis(2-methylpyridinium) bromanilate |
|---|---|
| Chemical name | Bis(2-picolinium) bromanilate |
| Formula | C18 H16 Br2 N2 O4 |
| Calculated formula | C18 H16 Br2 N2 O4 |
| SMILES | c1c([nH+]ccc1)C.BrC1=C([O-])C(=O)C(Br)=C([O-])C1=O.[nH+]1c(cccc1)C |
| Title of publication | Utilizing proton transfer to produce molecular salts in bromanilic acid substituted-pyridine molecular complexes – predictable synthons? |
| Authors of publication | Thomas, Lynne H.; Adam, Martin S.; O'Neill, Andrew; Wilson, Chick C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1279 - 1288 |
| a | 16.3604 ± 0.0013 Å |
| b | 7.7452 ± 0.0006 Å |
| c | 14.3658 ± 0.0009 Å |
| α | 90° |
| β | 100.911 ± 0.003° |
| γ | 90° |
| Cell volume | 1787.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019225.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019225.cif |
| 91126 | 2013-12-09 | cif/ Adding structures of 2019225, 2019226, 2019227, 2019228, 2019229, 2019230, 2019231, 2019232, 2019233 via cif-deposit CGI script. |
2019225.cif |
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Users of the data should acknowledge the original authors of the
structural data.