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Information card for entry 2021753
Preview
| Coordinates | 2021753.cif |
|---|---|
| Structure factors | 2021753.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')zinc]-μ-4'-[4-(pyrazin-2-yl-κ<i>N</i>^4^)phenyl]-4,2':6',4''-terpyridine-κ<i>N</i>^1^] |
|---|---|
| Formula | C35 H31 N5 O4 Zn |
| Calculated formula | C35 H31 N5 O4 Zn |
| SMILES | [Zn]12([n]3ccc(cc3)c3nc(cc(c3)c3ccc(cc3)c3nccnc3)c3ccncc3)([O]=C(C=C(O1)C)C)([O]=C(C=C(O2)C)C)[n]1cc(ncc1)c1ccc(c2cc(nc(c2)c2ccncc2)c2cc[n]([Zn]34([O]=C(C=C(O3)C)C)[O]=C(C=C(O4)C)C)cc2)cc1 |
| 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 | 10.8329 ± 0.0011 Å |
| b | 11.2168 ± 0.0016 Å |
| c | 14.259 ± 0.003 Å |
| α | 65.938 ± 0.011° |
| β | 88.829 ± 0.012° |
| γ | 76.828 ± 0.01° |
| Cell volume | 1535.3 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0977 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
2021753.cif 2021753.hkl |
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