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Information card for entry 1549167
Preview
| Coordinates | 1549167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Catena((mu-4,4'-bipyridine-N,N')-tetraaqua-zinc(II) bis(hydrogen diethylmalonate) 4,4'-bipyridine dihydrate) |
|---|---|
| Formula | C34 H50 N4 O14 Zn |
| Calculated formula | C34 H50 N4 O14 Zn |
| SMILES | [Zn]([OH2])([OH2])([n]1ccc(c2cc[n](cc2)[Zn]([OH2])([OH2])([OH2])([OH2])[n]2ccc(c3ccncc3)cc2)cc1)([OH2])[OH2].[O-]C(=O)C(C(=O)O)(CC)CC.n1ccc(c2ccncc2)cc1.O.O=C([O-])C(C(=O)O)(CC)CC.O.O.O.[O-]C(=O)C(C(=O)O)(CC)CC.n1ccc(c2ccncc2)cc1.O=C([O-])C(C(=O)O)(CC)CC |
| Title of publication | Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers |
| Authors of publication | Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V. |
| Journal of publication | IUCrJ |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 3 |
| a | 22.6008 ± 0.0012 Å |
| b | 11.4154 ± 0.0006 Å |
| c | 17.1552 ± 0.0009 Å |
| α | 90° |
| β | 120.308 ± 0.001° |
| γ | 90° |
| Cell volume | 3821.1 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207159 (current) | 2018-03-28 | cif/ Adding structures of 1549161, 1549162, 1549163, 1549164, 1549165, 1549166, 1549167, 1549168, 1549169, 1549170, 1549171, 1549172 via cif-deposit CGI script. |
1549167.cif |
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