Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 3000172
Preview
No preview available: structure is on hold until 2018-07-08
| Coordinates | Coordinates are not available: structure is on hold until 2018-07-08 |
|---|
| Common name | Complex of trigonelline hydrate with p-hydroxybenzoic acid |
|---|---|
| Chemical name | TRGxHBAxH2O |
| Formula | C14 H15 N O6 |
| Title of publication | chemical_formula_moiety C14 H15 N O6 |
| Authors of publication | Owczarzak, A.,Kubicki, M. |
| Journal of publication | To be published |
| a | 14.2084 ± 0.0002 Å |
| b | 6.6308 ± 0.0001 Å |
| c | 14.5338 ± 0.0002 Å |
| α | 90° |
| β | 102.346 ± 0.001° |
| γ | 90° |
| Cell volume | 1337.61 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0211 |
| Weighted residual factors for significantly intense reflections | 0.0415 |
| Weighted residual factors for all reflections included in the refinement | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | No |
| Has disorder | No |
| Has Fobs | No |
Version history
Not available for prepublication material.
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.