Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7242978
Preview
| Coordinates | 7242978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (2:1) |
|---|---|
| Chemical name | 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (2:1) |
| Formula | C26 H32 F6 N6 O6 |
| Calculated formula | C26 F6 N6 O6 |
| Title of publication | Co-crystals of polyhalogenated diaminobenzonitriles with 18-crown-6: effect of fluorine on the stoichiometry and supramolecular structure |
| Authors of publication | Vaganova, Tamara A.; Gatilov, Yurij V.; Malykhin, Sergey E.; Pishchur, Denis P.; Sukhov, Maxim; Zakharov, Boris A.; Boldyreva, Elena V.; Malykhin, Evgenij V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 27 |
| Pages of publication | 4767 - 4781 |
| a | 9.295 ± 0.005 Å |
| b | 14.527 ± 0.005 Å |
| c | 11.722 ± 0.005 Å |
| α | 90° |
| β | 109.33 ± 0.06° |
| γ | 90° |
| Cell volume | 1493.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.4752 |
| Residual factor for significantly intense reflections | 0.4081 |
| Weighted residual factors for significantly intense reflections | 0.7372 |
| Weighted residual factors for all reflections included in the refinement | 0.7727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.392 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268641 (current) | 2021-09-06 | cif/ Updating files of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 Original log message: Adding full bibliography for 7242975--7242982.cif. |
7242978.cif |
| 266191 | 2021-06-06 | cif/ Adding structures of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 via cif-deposit CGI script. |
7242978.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.