Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7246246
Preview
| Coordinates | 7246246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | phenanthridin-6(5<i>H</i>)-one – perfluorobenzoic acid |
|---|---|
| Formula | C20 H10 F5 N O3 |
| Calculated formula | C20 H10 F5 N O3 |
| SMILES | c12ccccc1c1ccccc1C(=O)N2.c1(c(c(c(c(c1C(=O)O)F)F)F)F)F |
| Title of publication | Self-assembly of secondary aryl amides in cocrystals with perfluoroaryl coformers: structural analysis and synthon preferences |
| Authors of publication | Alfuth, Jan; Kazimierczuk, Katarzyna; Połoński, Tadeusz; Olszewska, Teresa |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 9 |
| Pages of publication | 1403 - 1410 |
| a | 7.284 ± 0.0013 Å |
| b | 8.5719 ± 0.0013 Å |
| c | 13.363 ± 0.002 Å |
| α | 93.005 ± 0.013° |
| β | 102.411 ± 0.013° |
| γ | 92.991 ± 0.013° |
| Cell volume | 812 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1813 |
| Weighted residual factors for all reflections included in the refinement | 0.1907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281456 (current) | 2023-03-04 | cif/ Updating files of 7246246, 7246247, 7246248, 7246249, 7246250, 7246251 Original log message: Adding full bibliography for 7246246--7246251.cif. |
7246246.cif |
| 280975 | 2023-02-20 | cif/ Adding structures of 7246246, 7246247, 7246248, 7246249, 7246250, 7246251 via cif-deposit CGI script. |
7246246.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.