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Information card for entry 4508721
Preview
| Coordinates | 4508721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 05249a |
|---|---|
| Chemical name | N,N-dimethylpiperidinium iodide |
| Formula | C7 H16 I N |
| Calculated formula | C7 H16 I N |
| SMILES | [I-].[N+]1(CCCCC1)(C)C |
| Title of publication | Crystal Packing, Steric Effects, and Heteroatoms: Comparison of N,N-Dimethylpyrrolidinium, Piperidinium, and Morpholinium Iodide Salts |
| Authors of publication | Henderson, Wesley A.; Young, Jr., Victor G.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 1645 - 1648 |
| a | 7.338 ± 0.0007 Å |
| b | 12.1335 ± 0.0012 Å |
| c | 10.6396 ± 0.001 Å |
| α | 90° |
| β | 94.978 ± 0.002° |
| γ | 90° |
| Cell volume | 943.73 ± 0.16 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0179 |
| Residual factor for significantly intense reflections | 0.0153 |
| Weighted residual factors for significantly intense reflections | 0.0377 |
| Weighted residual factors for all reflections included in the refinement | 0.0387 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508721.cif |
| 179623 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508721.cif |
| 132322 | 2015-02-23 | cif/4/50/ (antanas@koala.ibt.lt) Updating bibliography for CIF 4508721. |
4508721.cif |
| 96886 | 2014-01-29 | cif/ Adding structures of 4508721 via cif-deposit CGI script. |
4508721.cif |
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Users of the data should acknowledge the original authors of the
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