Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312039
Preview
| Coordinates | 2312039.cif |
|---|---|
| Structure factors | 2312039.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{2-[4-(Dimethylamino)phenyl]ethynyl}pyridine; 1-[2-(3,5-dinitrophenyl)ethynyl]-2,3,5,6-tetrafluorobenzene |
|---|---|
| Formula | C29 H18 F4 N4 O4 |
| Calculated formula | C29 H18 F4 N4 O4 |
| SMILES | Fc1c(F)cc(F)c(F)c1C#Cc1cc(N(=O)=O)cc(N(=O)=O)c1.n1ccc(cc1)C#Cc1ccc(N(C)C)cc1 |
| Title of publication | π-Complexation and C-H hydrogen bonding in the formation of colored cocrystals. |
| Authors of publication | Bosch, Eric; Moreno, Bryce S.; Bowling, Nathan P. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 149 - 157 |
| a | 23.8353 ± 0.0008 Å |
| b | 6.8067 ± 0.0002 Å |
| c | 16.6103 ± 0.0005 Å |
| α | 90° |
| β | 109.104 ± 0.003° |
| γ | 90° |
| Cell volume | 2546.43 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282398 (current) | 2023-04-05 | cif/ hkl/ Adding structures of 2312039, 2312040 via cif-deposit CGI script. |
2312039.cif 2312039.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.