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Information card for entry 2241244
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| Coordinates | 2241244.cif |
|---|---|
| Structure factors | 2241244.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Cyano-1-methylpyridinium perchlorate |
|---|---|
| Formula | C7 H7 Cl N2 O4 |
| Calculated formula | C7 H7 Cl N2 O4 |
| SMILES | [n+]1(C)c(cccc1)C#N.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Crystal structure of 2-cyano-1-methylpyridinium perchlorate |
| Authors of publication | Nguyen, Vu D.; McCormick, Cameron A.; Mague, Joel T.; Koplitz, Lynn V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o852 - o853 |
| a | 8.0112 ± 0.0012 Å |
| b | 7.7011 ± 0.0012 Å |
| c | 14.742 ± 0.002 Å |
| α | 90° |
| β | 90.982 ± 0.002° |
| γ | 90° |
| Cell volume | 909.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241244.cif 2241244.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241244.cif 2241244.hkl |
| 169837 | 2015-10-29 | cif/ hkl/ Adding structures of 2241244 via cif-deposit CGI script. |
2241244.cif 2241244.hkl |
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Users of the data should acknowledge the original authors of the
structural data.