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Information card for entry 7233430
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| Coordinates | 7233430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-amino-3-chloro-2,5,6-trifluoropyridine 18-crown-6, associate 2:1 |
|---|---|
| Formula | C22 H28 Cl2 F6 N4 O6 |
| Calculated formula | C22 H28 Cl2 F6 N4 O6 |
| Title of publication | Impact of molecular packing rearrangement on solid-state fluorescence: polyhalogenated N-hetarylamines vs. their co-crystals with 18-crown-6 |
| Authors of publication | Vaganova, Tamara A.; Gatilov, Yurij V.; Benassi, Enrico; Chuikov, Igor P.; Pishchur, Denis P.; Malykhin, Evgenij V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 39 |
| Pages of publication | 5931 |
| a | 19.1536 ± 0.001 Å |
| b | 9.583 ± 0.0005 Å |
| c | 17.3666 ± 0.0014 Å |
| α | 90° |
| β | 118.714 ± 0.002° |
| γ | 90° |
| Cell volume | 2795.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223567 (current) | 2019-11-07 | cif/ Updating files of 7233421, 7233422, 7233423, 7233424, 7233425, 7233426, 7233427, 7233428, 7233429, 7233430, 7233431, 7233432 Original log message: Adding full bibliography for 7233421--7233432.cif. |
7233430.cif |
| 217687 | 2019-08-24 | cif/ Adding structures of 7233421, 7233422, 7233423, 7233424, 7233425, 7233426, 7233427, 7233428, 7233429, 7233430, 7233431, 7233432 via cif-deposit CGI script. |
7233430.cif |
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Users of the data should acknowledge the original authors of the
structural data.