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Information card for entry 1546668
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| Coordinates | 1546668.cif |
|---|---|
| Structure factors | 1546668.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Allyl-2-methylpyridinium chloride |
|---|---|
| Formula | C9 H12 Cl N |
| Calculated formula | C9 H12 Cl N |
| SMILES | [Cl-].[n+]1(ccccc1C)CC=C |
| Title of publication | 1-Allyl-2-methylpyridinium chloride |
| Authors of publication | Bentivoglio, Gino; Laus, Gerhard; Kahlenberg, Volker; Röder, Thomas; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170598 |
| a | 6.9617 ± 0.0017 Å |
| b | 7.5941 ± 0.0019 Å |
| c | 9.464 ± 0.002 Å |
| α | 86.06 ± 0.02° |
| β | 82.118 ± 0.019° |
| γ | 67.102 ± 0.018° |
| Cell volume | 456.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546668.cif 1546668.hkl |
| 199262 | 2017-07-25 | cif/ hkl/ Adding structures of 1546668 via cif-deposit CGI script. |
1546668.cif 1546668.hkl |
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Users of the data should acknowledge the original authors of the
structural data.