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Information card for entry 2238738
Preview
| Coordinates | 2238738.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[2-(Pyridin-1-ium-4-yl)ethyl]pyridin-1-ium bis(2,6-dinitrobenzoate) |
|---|---|
| Formula | C26 H20 N6 O12 |
| Calculated formula | C26 H20 N6 O12 |
| SMILES | c1(N(=O)=O)c(C(=O)[O-])c(ccc1)N(=O)=O.c1cc(cc[nH+]1)CCc1cc[nH+]cc1.c1(c(cccc1N(=O)=O)N(=O)=O)C(=O)[O-] |
| Title of publication | 4-[2-(Pyridin-1-ium-4-yl)ethyl]pyridin-1-ium bis(2,6-dinitrobenzoate) |
| Authors of publication | Arman, Hadi D.; Miller, Tyler; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1606 |
| a | 6.6916 ± 0.0012 Å |
| b | 8.369 ± 0.0017 Å |
| c | 12.358 ± 0.003 Å |
| α | 88.809 ± 0.012° |
| β | 76.322 ± 0.008° |
| γ | 72.193 ± 0.009° |
| Cell volume | 639.2 ± 0.2 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238738.cif |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2238738.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238738.cif |
| 91146 | 2013-12-09 | cif/ Adding structures of 2238738 via cif-deposit CGI script. |
2238738.cif |
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Users of the data should acknowledge the original authors of the
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