Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7229688
Preview
| Coordinates | 7229688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,3,5-triazine-2,4,6-triamine (Z)-2-(3-carbamoylpyridin-1-ium-1-yl) -1,1-dihydroxybut-2-en-1-ideoate dihydrate |
|---|---|
| Formula | C13 H18 N8 O7 |
| Calculated formula | C13 H18 N8 O7 |
| Title of publication | Formation of multi-component crystals with a series of pyridinium-carboxyacrylate zwitterions |
| Authors of publication | Lombard, Jean; Loots, Leigh; le Roex, Tanya; Haynes, Delia A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 1 |
| Pages of publication | 25 |
| a | 5.7312 ± 0.0005 Å |
| b | 12.3326 ± 0.001 Å |
| c | 12.8974 ± 0.0011 Å |
| α | 71.53 ± 0.002° |
| β | 86.574 ± 0.003° |
| γ | 89.673 ± 0.003° |
| Cell volume | 863.01 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1008 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228933 (current) | 2019-11-17 | cif/ Updating files of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 Original log message: Adding full bibliography for 7229684--7229689.cif. |
7229688.cif |
| 204099 | 2017-12-09 | cif/ Adding structures of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 via cif-deposit CGI script. |
7229688.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.