Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106651
Preview
| Coordinates | 8106651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H29 N O3 |
|---|---|
| Calculated formula | C13 H29 N O3 |
| SMILES | [N+](CCC)(CCC)(CCC)CCC.[O-]C(=O)O |
| Title of publication | Crystal structure of tetrapropylammonium hydrogen carbonate, C13H29NO3 |
| Authors of publication | Wang, Peizhi; Wang, Peiyu; Bai, Ming |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 5 |
| Pages of publication | 713 - 714 |
| a | 8.9493 ± 0.0003 Å |
| b | 15.247 ± 0.0007 Å |
| c | 11.3846 ± 0.0005 Å |
| α | 90° |
| β | 93.824 ± 0.003° |
| γ | 90° |
| Cell volume | 1549.97 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0861 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1516 |
| Weighted residual factors for all reflections included in the refinement | 0.1849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280730 (current) | 2023-02-01 | cif/ Adding structures of 8106651 via cif-deposit CGI script. |
8106651.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.