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Information card for entry 2241355
Preview
| Coordinates | 2241355.cif |
|---|---|
| Structure factors | 2241355.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4,4'-[(1,3,5,7-Tetraoxo-1,3,3a,4,4a,5,7,7a,8,8a-decahydro-4,8-ethenopyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)bis(methylene)]bis(pyridin-1-ium) dinitrate |
|---|---|
| Formula | C24 H22 N6 O10 |
| Calculated formula | C24 H22 N6 O10 |
| SMILES | O=C1N(C(=O)[C@@H]2C3[C@H]4[C@@H](C(C=C3)[C@H]12)C(=O)N(C4=O)Cc1cc[nH+]cc1)Cc1cc[nH+]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Crystal structure of 4,4'-[(1,3,5,7-tetraoxo-1,3,3a,4,4a,5,7,7a,8,8a-decahydro-4,8-ethenopyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)bis(methylene)]bis(pyridin-1-ium) dinitrate |
| Authors of publication | Liu, Zhimin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o986 - o987 |
| a | 13.0706 ± 0.0006 Å |
| b | 14.3587 ± 0.0005 Å |
| c | 12.9893 ± 0.0005 Å |
| α | 90° |
| β | 104.861 ± 0.004° |
| γ | 90° |
| Cell volume | 2356.25 ± 0.17 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241355.cif 2241355.hkl |
| 170526 | 2015-11-25 | cif/ hkl/ Adding structures of 2241355 via cif-deposit CGI script. |
2241355.cif 2241355.hkl |
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