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Information card for entry 7056756
Preview
| Coordinates | 7056756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H30 B2 Fe N6 O12 |
|---|---|
| Calculated formula | C32 H30 B2 Fe N6 O12 |
| SMILES | [B]12(CCCC)O[N]3=C4Oc5ccccc5OC4=[N]4O[B]5(O[N]6=C7Oc8ccccc8OC7=[N]([Fe]7346[N](=C3C(=[N]7O1)Oc1c(O3)cccc1)O5)O2)CCCC |
| Title of publication | The molecular design of cage metal complexes for biological applications: pathways of the synthesis, and X-ray structures of a series of new N2-, S2- and O2-alicyclic iron(ii) di- and tetrachloroclathrochelates |
| Authors of publication | Zelinskii, Genrikh E.; Belov, Alexander S.; Belaya, Irina G.; Vologzhanina, Anna V.; Novikov, Valentin V.; Varzatskii, Oleg A.; Voloshin, Yan Z. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 1 |
| Pages of publication | 56 |
| a | 11.0772 ± 0.0002 Å |
| b | 11.0772 ± 0.0002 Å |
| c | 26.6909 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3275.09 ± 0.14 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056756.cif |
| 230225 | 2019-11-17 | cif/ Updating files of 7056755, 7056756, 7056757 Original log message: Adding full bibliography for 7056755--7056757.cif. |
7056756.cif |
| 203672 | 2017-11-28 | cif/ Adding structures of 7056755, 7056756, 7056757 via cif-deposit CGI script. |
7056756.cif |
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Users of the data should acknowledge the original authors of the
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