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Information card for entry 2241081
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| Coordinates | 2241081.cif |
|---|---|
| Structure factors | 2241081.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Cyano-1-methylpyridinium tetrafluoroborate |
|---|---|
| Formula | C7 H7 B F4 N2 |
| Calculated formula | C7 H7 B F4 N2 |
| SMILES | [n+]1(C)ccccc1C#N.[B](F)(F)(F)[F-] |
| Title of publication | Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate |
| Authors of publication | Vaccaro, Francesca A.; Koplitz, Lynn V.; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o697 - o698 |
| a | 7.9704 ± 0.0016 Å |
| b | 7.5527 ± 0.0015 Å |
| c | 14.57 ± 0.003 Å |
| α | 90° |
| β | 90.312 ± 0.003° |
| γ | 90° |
| Cell volume | 877.1 ± 0.3 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241081.cif 2241081.hkl |
| 158335 | 2015-09-26 | cif/ hkl/ Adding structures of 2241081 via cif-deposit CGI script. |
2241081.cif 2241081.hkl |
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Users of the data should acknowledge the original authors of the
structural data.