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Information card for entry 8104713
Preview
| Coordinates | 8104713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H32 Br N O |
|---|---|
| Calculated formula | C17 H32 Br N O |
| SMILES | [Br-].c1cccc[n+]1CCCCCCCCCCCC.O |
| Title of publication | The crystal structure of 1-dodecylpyridin-1-ium bromide monohydrate, C17H32BrNO |
| Authors of publication | Sun, Yanwen; Chen, Zhen; Wang, Xiaozhong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 791 - 793 |
| a | 5.344 ± 0.003 Å |
| b | 7.871 ± 0.005 Å |
| c | 23.614 ± 0.015 Å |
| α | 95.99 ± 0.012° |
| β | 95.747 ± 0.012° |
| γ | 98.386 ± 0.012° |
| Cell volume | 970.5 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1089 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273590 (current) | 2022-03-10 | cif/ Adding structures of 8104713 via cif-deposit CGI script. |
8104713.cif |
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Users of the data should acknowledge the original authors of the
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