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Information card for entry 4130253
Preview
| Coordinates | 4130253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H35 Fe0.5 N4.5 |
|---|---|
| Calculated formula | C28 H35 Fe0.5 N4.5 |
| 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 | 12.1244 ± 0.0007 Å |
| b | 14.1187 ± 0.0008 Å |
| c | 18.1921 ± 0.001 Å |
| α | 90° |
| β | 93.083 ± 0.002° |
| γ | 90° |
| Cell volume | 3109.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| 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. |
4130253.cif |
| 240755 | 2019-11-25 | cif/ Adding structures of 4130253 via cif-deposit CGI script. |
4130253.cif |
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Users of the data should acknowledge the original authors of the
structural data.