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Information card for entry 7039662
Preview
| Coordinates | 7039662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H42 B2 Cl4 Fe N12 S6 |
|---|---|
| Calculated formula | C42 H42 B2 Cl4 Fe N12 S6 |
| Title of publication | Thermal and near-infrared light induced spin crossover in a mononuclear iron(ii) complex with a tetrathiafulvalene-fused dipyridophenazine ligand. |
| Authors of publication | Pointillart, F.; Liu, X.; Kepenekian, M.; Le Guennic, B.; Golhen, S.; Dorcet, V.; Roisnel, T.; Cador, O.; You, Z.; Hauser, J.; Decurtins, S.; Ouahab, L.; Liu, S.-X. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 28 |
| Pages of publication | 11267 - 11271 |
| a | 12.8947 ± 0.0011 Å |
| b | 14.289 ± 0.0012 Å |
| c | 15.8971 ± 0.0014 Å |
| α | 79.212 ± 0.004° |
| β | 66.424 ± 0.004° |
| γ | 72.272 ± 0.004° |
| Cell volume | 2549.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1562 |
| Weighted residual factors for all reflections included in the refinement | 0.1796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039662.cif |
| 185495 | 2016-08-07 | cif/ Updating files of 7039662 Original log message: Adding full bibliography for 7039662.cif. |
7039662.cif |
| 183922 | 2016-06-25 | cif/ Adding structures of 7039662 via cif-deposit CGI script. |
7039662.cif |
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Users of the data should acknowledge the original authors of the
structural data.