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Information card for entry 2020653
Preview
| Coordinates | 2020653.cif |
|---|---|
| Structure factors | 2020653.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4'-(Isoquinolin-4-yl)-2,2':6',2''-terpyridine |
|---|---|
| Formula | C24 H16 N4 |
| Calculated formula | C24 H16 N4 |
| SMILES | n1ccccc1c1nc(cc(c1)c1cncc2ccccc12)c1ncccc1 |
| Title of publication | Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine |
| Authors of publication | Granifo, Juan; Arévalo, Beatriz; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 932 - 938 |
| a | 12.3897 ± 0.0003 Å |
| b | 8.794 ± 0.0003 Å |
| c | 17.1791 ± 0.0006 Å |
| α | 90° |
| β | 108.369 ± 0.003° |
| γ | 90° |
| Cell volume | 1776.38 ± 0.1 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189967 (current) | 2017-01-06 | cif/ Updating files of 2020653 Original log message: Adding full bibliography for 2020653.cif. |
2020653.cif 2020653.hkl |
| 187825 | 2016-11-05 | cif/ hkl/ Adding structures of 2020653 via cif-deposit CGI script. |
2020653.cif 2020653.hkl |
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Users of the data should acknowledge the original authors of the
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