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Information card for entry 7003269
Preview
| Coordinates | 7003269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetra (4-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl- thiophen-3-yl)-cyclopent-1-enyl)-5-methyl-thiophen-2-yl)-pyridine) bis(thiocyanto) iron (ii) complex |
|---|---|
| Chemical name | tetra [4-{4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl-thiophen-3-yl)- cyclopent-1-enyl]-5-methyl-thiophen-2-yl}-pyridine] bis(thiocyanto) iron (II) complex |
| Formula | C110 H80 Cl4 F24 Fe N6 O2 S10 |
| Calculated formula | C110 H80 Cl4 F24 Fe N6 O2 S10 |
| SMILES | C(Cl)Cl.[Fe](N=C=S)(N=C=S)([n]1ccc(c2sc(C)c(c2)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1)([n]1ccc(c2cc(c(s2)C)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1)([n]1ccc(c2cc(c(s2)C)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1)[n]1ccc(c2cc(c(s2)C)C2=C(C(C(C2(F)F)(F)F)(F)F)c2c(sc(c2)c2ccccc2)C)cc1.CO.C(Cl)Cl.CO |
| Title of publication | Combining organic photochromism with inorganic paramagnetism—optical tuning of the iron(ii) electronic structure |
| Authors of publication | Sénéchal-David, K.; Zaman, N.; Walko, M.; Halza, E.; Rivière, E.; Guillot, R.; Feringa, B. L.; Boillot, M.-L. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 14 |
| Pages of publication | 1932 - 1936 |
| a | 34.6061 ± 0.0008 Å |
| b | 34.6061 ± 0.0008 Å |
| c | 9.4842 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11358.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 8 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.096 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.2109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7003269.cif |
| 179736 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/32. |
7003269.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003269.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003269.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7003269.cif |
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