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Information card for entry 2239705
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| Coordinates | 2239705.cif |
|---|---|
| Structure factors | 2239705.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Cyano-<i>N</i>-methylpyridinium perchlorate |
|---|---|
| Formula | C7 H7 Cl N2 O4 |
| Calculated formula | C7 H7 Cl N2 O4 |
| SMILES | [n+]1(C)cc(ccc1)C#N.Cl(=O)(=O)(=O)[O-] |
| Title of publication | 3-Cyano-1-methylpyridinium nitrate |
| Authors of publication | McCormick, Cameron A.; Nguyen, Vu D.; Koplitz, Lynn V.; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o811 |
| a | 8.149 ± 0.0007 Å |
| b | 7.7338 ± 0.0007 Å |
| c | 14.5297 ± 0.0013 Å |
| α | 90° |
| β | 97.522 ± 0.001° |
| γ | 90° |
| Cell volume | 907.82 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2239705.cif 2239705.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239705.cif 2239705.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. |
2239705.cif 2239705.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. |
2239705.cif 2239705.hkl |
| 118142 | 2014-06-26 | cif/ hkl/ Adding structures of 2239705 via cif-deposit CGI script. |
2239705.cif 2239705.hkl |
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