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Information card for entry 2239706
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| Coordinates | 2239706.cif |
|---|---|
| Structure factors | 2239706.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[(Pyridin-2-yl)amino]pyridinium 2,4,6-trinitrophenolate |
|---|---|
| Formula | C16 H12 N6 O7 |
| Calculated formula | C16 H12 N6 O7 |
| SMILES | [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[nH+]1ccccc1Nc1ncccc1 |
| Title of publication | 2-[(Pyridin-2-yl)amino]pyridinium 2,4,6-trinitrophenolate |
| Authors of publication | Ohui, Kateryna A.; Golenya, Irina A.; Bokach, Nadezhda A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o778 |
| a | 9.1807 ± 0.0008 Å |
| b | 14.5892 ± 0.0012 Å |
| c | 13.1649 ± 0.001 Å |
| α | 90° |
| β | 108.925 ± 0.002° |
| γ | 90° |
| Cell volume | 1668 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181897 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239706.cif 2239706.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239706.cif 2239706.hkl |
| 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. |
2239706.cif 2239706.hkl |
| 118143 | 2014-06-26 | cif/ hkl/ Adding structures of 2239706 via cif-deposit CGI script. |
2239706.cif 2239706.hkl |
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