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Information card for entry 4130252
Preview
| Coordinates | 4130252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H34 Fe N8 |
|---|---|
| Calculated formula | C40 H34 Fe N8 |
| SMILES | [Fe]12([N](=NC(=NN1c1ccccc1)c1ccc(cc1)C)c1ccccc1)N(N=C(N=[N]2c1ccccc1)c1ccc(cc1)C)c1ccccc1 |
| Title of publication | Spin-Crossover in a Pseudo-tetrahedral Bis(formazanate) Iron Complex. |
| Authors of publication | Travieso-Puente, Raquel; Broekman, J. O. P.; Chang, Mu-Chieh; Demeshko, Serhiy; Meyer, Franc; Otten, Edwin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 17 |
| Pages of publication | 5503 - 5506 |
| a | 11.788 ± 0.006 Å |
| b | 15.996 ± 0.009 Å |
| c | 19.544 ± 0.011 Å |
| α | 90° |
| β | 102.051 ± 0.017° |
| γ | 90° |
| Cell volume | 3604 ± 3 Å3 |
| Cell temperature | 450 ± 2 K |
| Ambient diffraction temperature | 450 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1372 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130252.cif |
| 240754 | 2019-11-25 | cif/ Adding structures of 4130252 via cif-deposit CGI script. |
4130252.cif |
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Users of the data should acknowledge the original authors of the
structural data.