Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022845
Preview
| Coordinates | 2022845.cif |
|---|---|
| Structure factors | 2022845.hkl |
| Original IUCr paper | HTML |
| Common name | Dimethoxypyrimidyltennimide |
|---|---|
| Chemical name | 3,11,19,27-Tetrakis(4,6-dimethoxypyrimidin-2-yl)-3,11,19,27,33,34,35,36-\ octaazapentacyclo[27.3.1.1^5,9^.1^13,17^.1^21,25^]hexatriaconta-\ 1(33),5,7,9(36),13(35),14,16,21(34),22,24,29,31-dodecaen-\ 2,4,10,12,18,20,26,28-octone 0.167-hydrate |
| Formula | C52 H40.33 N16 O16.17 |
| Calculated formula | C52 H40.334 N16 O16.167 |
| Title of publication | The unusual (syn-/anti-)2 conformation of a dimethoxypyrimidyl-based tennimide |
| Authors of publication | Mocilac, Pavle; Pohl, Fabian; Gallagher, John F. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| a | 18.8065 ± 0.001 Å |
| b | 10.0745 ± 0.0006 Å |
| c | 28.847 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5465.5 ± 0.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0819 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1353 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285857 (current) | 2023-08-24 | cif/ hkl/ Adding structures of 2022845 via cif-deposit CGI script. |
2022845.cif 2022845.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.