Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105115
Preview
| Coordinates | 8105115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | DMAPH+.UAA- |
|---|---|
| Formula | C13 H16 N4 O4 |
| Calculated formula | C13 H16 N4 O4 |
| SMILES | [nH+]1ccc(cc1)N(C)C.N1(C(=O)NC(=O)C=C1)CC(=O)[O-] |
| Title of publication | Crystal structure of 4-dimethylamino-pyridin-1-ium uracil-1-acetate, C13H16N4O4 |
| Authors of publication | Zhang, Xiao; Wang, Lin; Liang, Sen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 385 - 386 |
| a | 4.7965 ± 0.0012 Å |
| b | 10.053 ± 0.002 Å |
| c | 27.57 ± 0.006 Å |
| α | 90° |
| β | 90.292 ± 0.008° |
| γ | 90° |
| Cell volume | 1329.4 ± 0.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274845 (current) | 2022-05-03 | cif/ Adding structures of 8105115 via cif-deposit CGI script. |
8105115.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.