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Information card for entry 2021752
Preview
| Coordinates | 2021752.cif |
|---|---|
| Structure factors | 2021752.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4'-[4-(Pyrazin-2-yl)phenyl]-4,2':6',4''-terpyridine |
|---|---|
| Formula | C25 H17 N5 |
| Calculated formula | C25 H17 N5 |
| SMILES | n1ccc(cc1)c1nc(cc(c1)c1ccc(cc1)c1nccnc1)c1ccncc1 |
| Title of publication | Structural characterization of a hybrid terpyridine‒pyrazine ligand and its one-dimensional Zn^II^ coordination polymer: a computational approach to <i>conventional</i> and <i>nonconventional</i> intermolecular interactions |
| Authors of publication | Granifo, Juan; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 9 |
| a | 8.6303 ± 0.0006 Å |
| b | 10.4227 ± 0.0007 Å |
| c | 11.3529 ± 0.0005 Å |
| α | 74.989 ± 0.005° |
| β | 82.851 ± 0.004° |
| γ | 75.116 ± 0.006° |
| Cell volume | 951.43 ± 0.11 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1001 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217669 (current) | 2019-08-23 | cif/ hkl/ Adding structures of 2021752, 2021753 via cif-deposit CGI script. |
2021752.cif 2021752.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.