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Information card for entry 7245662
Preview
| Coordinates | 7245662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94 H152 Fe7 N6 O37 |
|---|---|
| Calculated formula | C94 H152 Fe7 N6 O37 |
| SMILES | [Fe]12345[O]6[Fe]78([n]9ccccc9C9=NC%10=[N]%11[Fe]%12%13%14([n]%15c%10cccc%15)[O]%10[Fe]%15%16(O[Fe]%17([n]%18c(C%11(N79)[O]%15%17)cccc%18)([O]18)([O]=C(O%16)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC(=[O][Fe]1%10(OC(=[O]%13)C(C)(C)C)([O]=C(O%14)C(C)(C)C)[O]=C(O1)C(C)(C)C)C(C)(C)C)([O]=C(O[Fe]16([O]=C(O2)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[O]=C(O1)C(C)(C)C)C(C)(C)C)OC(=[O]4)C(C)(C)C.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1 |
| 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 | 12.6917 ± 0.0011 Å |
| b | 18.5226 ± 0.0017 Å |
| c | 24.683 ± 0.002 Å |
| α | 93.07 ± 0.002° |
| β | 93.369 ± 0.002° |
| γ | 97.272 ± 0.002° |
| Cell volume | 5735 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
7245662.cif |
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