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Information card for entry 7242975
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| Coordinates | 7242975.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (4:3) |
|---|---|
| Chemical name | 2,4-diamino-3,5,6-trifluorobenzonitrile‒18-crown-6 ether (4:3) |
| Formula | C64 H88 F12 N12 O18 |
| Calculated formula | C64 H88 F12 N12 O18 |
| 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 | 11.7416 ± 0.0007 Å |
| b | 12.0658 ± 0.001 Å |
| c | 15.0919 ± 0.001 Å |
| α | 113.393 ± 0.007° |
| β | 98.517 ± 0.005° |
| γ | 103.527 ± 0.006° |
| Cell volume | 1837 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0829 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7242975.cif |
| 266191 | 2021-06-06 | cif/ Adding structures of 7242975, 7242976, 7242977, 7242978, 7242979, 7242980, 7242981, 7242982 via cif-deposit CGI script. |
7242975.cif |
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Users of the data should acknowledge the original authors of the
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