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Information card for entry 1546685
Preview
| Coordinates | 1546685.cif |
|---|---|
| Structure factors | 1546685.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Allyl-2,3-cyclopentenopyridinium chloride |
|---|---|
| Formula | C11 H14 Cl N |
| Calculated formula | C11 H14 Cl N |
| SMILES | [Cl-].[n+]1(cccc2c1CCC2)CC=C |
| Title of publication | 1-Allyl-2,3-cyclopentenopyridinium chloride |
| Authors of publication | Partl, Gabriel; Bentivoglio, Gino; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170669 |
| a | 8.1093 ± 0.0003 Å |
| b | 9.1624 ± 0.0005 Å |
| c | 14.6575 ± 0.0007 Å |
| α | 90° |
| β | 94.241 ± 0.003° |
| γ | 90° |
| Cell volume | 1086.08 ± 0.09 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1546685.cif 1546685.hkl |
| 199279 | 2017-07-25 | cif/ hkl/ Adding structures of 1546685 via cif-deposit CGI script. |
1546685.cif 1546685.hkl |
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Users of the data should acknowledge the original authors of the
structural data.