Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312649
Preview
| Coordinates | 2312649.cif |
|---|---|
| Structure factors | 2312649.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidinium 3-(indol-3-yl)propionate–3-(indol-3-yl)propionic acid (1/1) |
|---|---|
| Formula | C26 H29 N7 O4 |
| Calculated formula | C26 H29 N7 O4 |
| Title of publication | Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates. |
| Authors of publication | Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 11 |
| Pages of publication | 734 - 741 |
| a | 5.6392 ± 0.0003 Å |
| b | 13.4963 ± 0.0007 Å |
| c | 31.968 ± 0.002 Å |
| α | 90° |
| β | 92.79 ± 0.006° |
| γ | 90° |
| Cell volume | 2430.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296761 (current) | 2024-12-07 | cif/ Updating files of 2312649, 2312650, 2312651, 2312652 Original log message: Adding full bibliography for 2312649--2312652.cif. |
2312649.cif 2312649.hkl |
| 295068 | 2024-10-05 | cif/ hkl/ Adding structures of 2312649, 2312650, 2312651, 2312652 via cif-deposit CGI script. |
2312649.cif 2312649.hkl |
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.