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Information card for entry 7245664
Preview
| Coordinates | 7245664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H123 Fe7 N7 O29 |
|---|---|
| Calculated formula | C80 H123 Fe7 N7 O29 |
| SMILES | [Fe]12345[O]6[Fe]78([O]1[Fe]19%10(O[Fe]%11%12%13([O]%14[Fe]%15%16([O]=C(C(C)(C)C)O%12)([O]=C(C(C)(C)C)O%15)OC(C(C)(C)C)=[O][Fe]%12%14(OC(C(C)(C)C)=[O]%16)([O]=C(C(C)(C)C)O%13)[N]%13=C(c%14cccc[n]%12%14)N=C(c%12cccc[n]7%12)N8C%13(c7cccc[n]%107)[O]1%11)[O]=C(C(C)(C)C)O9)[O]=C(C(C)(C)C)O4)([O]=C(C(C)(C)C)O5)OC(C(C)(C)C)=[O][Fe]16([O]=C(C(C)(C)C)O2)(OC(C(C)(C)C)=[O]3)[O]=C(C(C)(C)C)O1.C(#N)C |
| Title of publication | FeII/III and MnII complexes based on 2,4,6-tris(2-pyridyl)-triazine: synthesis, structures, magnetic and biological properties |
| Authors of publication | Darii, Mariana; Mikosch, Annabel; van Leusen, Jan; Kravtsov, Victor Ch.; Dvornina, Elena G.; Clapco, Steliana T.; Ciloci, Alexandra; Kögerler, Paul; Baca, Svetlana G. |
| Journal of publication | RSC Advances |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 45 |
| Pages of publication | 29034 - 29047 |
| a | 24.887 ± 0.018 Å |
| b | 12.069 ± 0.009 Å |
| c | 35.14 ± 0.02 Å |
| α | 90° |
| β | 108.01 ± 0.02° |
| γ | 90° |
| Cell volume | 10038 ± 12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1601 |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for significantly intense reflections | 0.1836 |
| Weighted residual factors for all reflections included in the refinement | 0.2276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278542 (current) | 2022-10-12 | cif/ Adding structures of 7245658, 7245659, 7245660, 7245661, 7245662, 7245663, 7245664, 7245665, 7245666 via cif-deposit CGI script. |
7245664.cif |
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Users of the data should acknowledge the original authors of the
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