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Information card for entry 2244000
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| Coordinates | 2244000.cif |
|---|---|
| Structure factors | 2244000.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(Benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate |
|---|---|
| Formula | C19 H35 N O4 S Si |
| Calculated formula | C19 H35 N O4 S Si |
| SMILES | S(=O)(=O)([O-])OCC.[Si](C[N+]1(CCCCC1)CC)(Cc1ccccc1)(C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate |
| Authors of publication | Kirchhoff, Jan-Lukas; Koller, Stephan G.; Louven, Kathrin; Strohmann, Carsten |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 8.4627 ± 0.0008 Å |
| b | 12.8187 ± 0.0011 Å |
| c | 10.3926 ± 0.0009 Å |
| α | 90° |
| β | 107.033 ± 0.003° |
| γ | 90° |
| Cell volume | 1077.95 ± 0.17 Å3 |
| Cell temperature | 100.01 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271963 (current) | 2022-01-08 | cif/ hkl/ Adding structures of 2244000 via cif-deposit CGI script. |
2244000.cif 2244000.hkl |
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Users of the data should acknowledge the original authors of the
structural data.